S c h a ttk e 1 Influence of Phonon Drag on the Electromigration in Metals (In German) H.-J

Band 36 a Zeitschrift für Naturforschung 1981

In h a ltsv e rz e ic h n is

N u m b e r 1 Original Communications

Stochastic Properties of a One-Dimensional Discrete Ginzburg-Landau Field

M. Ja sp e rs and W. S c h a ttk e 1 Influence of Phonon Drag on the Electromigration

in Metals (In German)

H.-J. Bohn and G. Simon 10

Influence of High Frequency Electric Field on the Dispersion of Ion-Acoustic Waves in Plasma A. T u rk y , M. Ceröek, and R. Tavzes 17 Diode Laser Spectrum of HCCCN near 5 (im

The Hot Band

K. Yamada and G. W in n ew isser 23 The Interpretation of Absorption Spectra of Aza-

and Azinium-Substituted Anthracenes (In German)

J. B endig, D. K re y sig , and A. K aw ski 30 14N Nuclear Quadrupole Coupling in Heterocyclic

Compounds, Part. 2. A Comparison ab initio Cal­

culations and Experimental Results for the Azoles and Azines

M. H. P alm er, I. Simpson, and

R. H. F in d la y 34

Production of Polycrystalline %-TiO 2-Layers for Photoelectrochemical Purpose

K. J. H a r tig , J. L ic h ts c h e id l, and

N. G e to ff 51

On the Determination of Partial Photochemical Quantum Yields by Combined Absorbance and Fluorescence Measurement (In German) R. F ra n k and G. G a tjg litz 57 Induced Smetic Phases. I. Polymorphism in Binary

Mixtures of Alkyloxybenzylidene-alkylanilines with Alkyl- and Alkyloxy-cyanobiphenyls F. S c h n e id e r and N. K. Sharma 62

Study of Sulfur-Sulfur Nonbonded Interactions in Substituted Diphosphine Disulfides by Gas-Phase UV Photoelectron Spectroscopy

L. A lagna, C. C a u le tti, M. A ndreocci, C. F u r la n i, and G. H a g e le 68 Exploded Points

0. G u re l Notes

72

Quenching of the Yt-Base Fluorescence by Heavy- Atom Induced Intermolecular Singlet-Triplet Energy Transfer

I. Gryczyn^ski, A. K aw ski, S. Paszyc, and

T. Skow yra 76

Comments on the Mean Diffusion Length of Luminescent Molecules in Solutions

C. B o ja rs k i 78

Report

Strange Attractors, Chaotic Behavior, and Information Flow

R. Shaw 80

N u m b e r 2 Original Communications

On the Inversion of the Linearized Collision Opera­

tor

U. W e in e rt 113

Strong Collision Induced Spin-Lattice Relaxation for Tunneling NH ^ion Systems in the Rotating Frame

K. M orimoto 121

Topological Resonance Energy of Very Large Benzenoid Hydrocarbons

I. Gutman 128

Low-Energy e-He(21L) Scattering Calculations D. K o le d in and P. G rttjic 132

i

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IV Inhaltsverzeichnis IV Carbon Contaminant Buildup and Sputtering Be­

haviour on Zinc Oxide During XPS Examination M. M intas and G. W. F ilb y 140 Three-dimensional Analytical Force-free MHD

Equilibria

D. L o rtz , W. Lötz, J . N ü h re n b e rg ,

and F. Cap 144

X-Ray Diffraction Experiments with Bi-In-melts (In German)

R. Bek, E. N old, and S. S teeb 150 Ultrasonic Velocity and Absorption in Bi-In-melts

(In German)

R. B ek and S. S teeb 154

X-Ray and Neutron Diffraction Studies on Amor­

phous Transitionmetal — Boron Alloys (Fe-B, Co-B, Ni-B)

P. L am parter, E. N old, G. R a in e r-H a rb ac h , E. G r a ll a th , and S. S teeb 165 Some Investigations of the Chemiluminescence

Spectra from the Reactions of Ca and Sr with SF6 W. B e rn e ik e , H. J. L ö f f le r , and

H, N e u e r t 173

Optical Measurements of Tropospheric Hydroxyl with Lasers

G. O rtg ie s, K.-H. G ericke, and

F. J . Comes 177

Lattice Vibration Spectra XXIV. Far-Infrared Reflection Spectra, Optical and Dielectric Con­

stants, and Effective Charges of the Pyrite Type Compounds FeS2, MnS2, MnSe2, and MnTe2 H. D. L utz, G. K lic h e , and H. H a e u s e le r 184 Fluorescence and Absorption Spectra of Phenyla-

zopyrazolone Dyes

P. N ikolov, F. F ra te v , S. Stoyanov,

and 0. E. P o la n sk y 191

The Correlation of the 0-0-transitions and the Max­

ima of Absorption and Fluorescence with the (T-Hammett Constants

0. E. P o lan sk y , F. F ra te v , and

P. N ikolov 197

Notes

EPR Study of Hydration of Portland Cement D. D. Lasiö, G. L a h a jn a r, R. B linc,

and I. K ocuvan 203

N u m b e r 3 Original Communications

NH4+ Ion Motions in Some Ammonium Salts

F. K öksal 205

Monte Carlo Calculations on Molten T1C1, TIBr and T1I

C. M a rg h e ritis 210

Re-entrant Nematic Established for Several Ho­

mologous Biaromatic Liquid Crystals by Investi­

gation of Binary Mixed Systems (In German) A. Göbl-Wunsch, G. Heppke, and

R. Hopf 213

Phase Transitions of Ammonium-alkali Iodides and Related Halides (In German)

P. B ra u e r 222

Localization of Conduction Band Electrons in Polycrystalline T i0 2 Studied by ESR

E. Serw icka, M. W. Schlierkam p,

and R. N. S c h in d le r 226

Comparative Dynamics of Atmosphere-Ocean- Models within the Description of the Perturbed Global Carbon Cycle

E. 0. S ire, G. H. K ohlm aier, G. K ra tz , U. Fischbach, and H. B r o h l 233 Solution to Stellarator Boundary Value Problems

with a new Set of Simple Toroidal Harmonic Functions

W. Dommaschk 251

On the Derivation of Strong and Electro-weak Interactions in Functional Quantum Theory of the Nonlinear Spinor Field as a Lepton-hadron Model with Quark-confinement

H. Stumpf 261

Correlation in the Ground State of He Atom

S. C. Saha and S. Sengupta 272

A Simple Graph-theoretical Scheme for the Estima­

tion of Resonance and Frontier Orbital Energies of Alternant Polycyclic Aromatic Hydrocarbons (In German)

K.-D. Gunderm ann, C. L o h b e rg er,

and M. Z an d er 276

Characterization of the High Temperature Form of Fe2(Mo04)3

A. V. G ur'ev, G. F lo r, A. M arin i,

V. M a ssa ro tti, and R. R ic c a rd i 280

Inhaltsverzeichnis V Investigation of the Molecular Geometry of Donor-

Acceptor Complexes by the NDDO Method A. I. K iss, I. Ltjkovits, and I. H a r g it t a i 283 Correlation of Zero Field Splittings and Site Distor­

tions. III. MnBr42_ and Crystal Structure Re­

finements for RbsZnBrs and Cs2ZnBr4 M. Heming, G. Lehmann, G. H e n k e l,

and B. K reb s 286

Notes

Intermolecular Vibrational-Coupling of the Out-of- plane-vibration. Short Waves of 12C032--chains in 13C03— Enriched BaC03 (In German) E. J. Z e h n d e r and W. S te r z e l 294 Correlations Between Carbonyl Vibrational Prop­

erties of Polycyclic Aromatic Aldehydes and Electronic Properties of the Corresponding Hy­

drocarbons

K. D. G underm ann, C. L o h b erg er,

and M. Z a n d e r 297

N u m b e r 4 Original Communications

B2 Diagrams and Bhabba Equation with Mass Matrix

L. Ja n se n 301

Individual Peeling of Multiple Singular Points

0. G u re l 311

Explicit Asymptotic Magnetic Surfaces

D. L o rtz and J . N ü h re n b e rg 317 Depolarization Thermocurrents in Ice Ih at Low

Temperature

P. P issis, G. B oudouris, J . C. Garson, and

J. L. LIsveque 321

The Temperature Dependence of the Viscosity of Suspensions of Polystyrene Latices in LiCl Solu­

tions

A. B o n incontro, C. C am etti, and

A. D i B iasio 329

Nonlocal Susceptibilities and Molecular Electric Quadrupole Moments of 3-Fluoropyridine and 2,6-Difluoropyridine, a Rotational Zeeman Effect Study

D. H ü bner, M. S to lze, and D. H. S tjtte r 332

Molecular Orbital Studies on the Interaction of Single Transition Metal Atoms with NH3 and H2O Ligands

H. Ito h , G. E r t l , and A. B. Kunz 347 Influence of Dissolved Silver on the Electrical Con­

ductivity and the Optical Spectra of the Molten Mixtures AgCli-xBr^

A. F. Schwind, R. Vötsch, and K. G. W e il 354 Thermodynamic Investigations of Menshutkin-

Complexes. II. Melting Enthalpies and Entropies of Menshutkin Complexes (In German)

H.-H. Perkam pus and Chr. S ondern 362 Improved Construction of Coupling Operator

Y. Ishikaw a 366

Force Field Calculation with a Top Desk Calculator J. H. A li and M. S h a n sh a l 369 Construction of Optimal Basis Sets in Approximate

Theories of the Electronic Structure of Molecules.

Weighted Löwdin Orthogonalization

Z. B. M aksic 373

The Maximum of the Conductivity of an Ionic Melt from MD Simulations at Various Temperatures

I. Okada and R. T akagi 378

Internal Mobilities in (Na-Rb)NOß Melts

I. Okada, R. Takagi, and K. K aw am ura 381 Analysis of the Electronic Factors Controlling the

N ls and the First two 71 {a%, &i) Photoelectron Ionizations in N-Containing Monosubstituted Benzenes (Ph—NRR' and P h —N = X )

F. P. Colonna, G. D iste fa n o , D. Jones, A. M o d elli, and V. G alasso 385 Force Constants of CI—N=CCl2 (In German)

K. K a lc h e r and W. Kosmus 391 Chemical Oscillations of the Methanol-Oxidation

on a Pd-Supported Catalyst (In German) N. I. J a e g e r, P. J. P la th , and

E. van R a a ij 395

A Comparison of Mesquac- and "Full" AB Initio MO - Wa vefunctions

G. J. R eib n eg g er and B. M. Rode 403 Notes

Two Photon Ionization of Liquid Tetramethyl Silane

H. B ö ttc h e r and W. F. Schmidt 406

VI Inhaltsverzeichnis VI Entropies and Heat Capacities of Gaseous Selenium

Molecules Sen {n = 5 ... 12)

R. S te u d e l 408

A New Explanation for the Hexagonal Shape of Lunar Craters

T. van D ijk and J . K iste m a k er 410 Simple Analytic Expressions for the Total Cross

Section for y-e Pair Production

E. Haug 413

On the Use of Atom-Localized Molecular Orbitals

V. E. S ahini and A. Savin 415

A Note on the Liouville Equation

A. G ra u e l 417

Neutron Diffraction with the Metallic Glass NigiBig Using Isotopic Substitution

P. L am parter, W. S perl, G. R ain er-H arb ach ,

and S. S teeb 419

N u m b e r 5 Original Communications

On the Mathematical Structure of the New-Tamm- Dancoff Procedure. I. Mathematical Basis

W. F e is t 421

On the Mathematical Structure of the New-Tamm- Dancoff Procedure. II. Functional Quantum Mechanics and the Equivalence with a Product of Schrödinger Problems

F. W ah l and W. F e is t 429

Chapman Jouguet Pressure Measured by X-ray Absorption (In German)

K. H o lle n b e rg , H.-R. K le in h a n ss, and

G. Re i l in g 437

A Low-Energy Direct Channel Regge-pole Ap­

proach to a-C12 Elastic Scattering. I D. M ajum dar, A. R. Chow dhury, and

T. Roy 443

The Determination of Thermodynamic Properties of melts from the Cu-Si-System by Mass Spec­

trometry

G. R ie k e rt, P. L am parter, and S. S teeb 447 Calculation of Vibrational Spectra for Surface

Atoms: FCC Transition Metals

K. M asuda 454

Vibrational Relaxation in Benzene (In German) A. Asenbaum and M. M ü lln e r 461 Refractivity of Molten Nitrates and Chlorides:

Binary Mixtures Containing Cesium Ions Y. Uchiyama and E. K a ra w a c k i 467

^-M easurement on a Dipole-forbidden Transition ofOCS

H. Bomsdorf and H. D r e iz le r 473 Analytical Results for the Partition Function of a

Generalized Anharmonic Oscillator

W. W itsc h e l 481

Effects of Pressure and Temperature on the Fluo­

rescence Quantum Yield of N-Methylacridone in Solution Interpreted in Terms of the Eyring Transition-State Theory

H.-D. B ra u e r, R. Schmidt, and

B. Hammerich 489

Molecular Orbital Theory of the Electronic Struc­

ture of Organic Compounds. III. A CNDO/S-CI SCF MO Study on the Lower Electronic States of Large Molecules. Singlet-Singlet Transitions of Dioxodiazacycloalkanes

H. G rinberg, N. S. N udelm an, J. M aranön, 0. M. S o ra rra in , and C. F. Gömez 494 On the Relative Stability of Ascorbic Acid Tau-

tomers

P. Bischof, M. E ckert-M aksic, and

Z. B. Maksic 502

Dielectric Relaxation of Rigid Polar Molecules in Mixed Solvents (In German)

F. H u fn a g e l and S. D. H e 505 Simultaneous Determination of Parameters in the

Ionospheric D Region Showing a Negative Height Gradient of Electron Concentration (In German)

W. M uschler 510

About an Adiabatic Theory (In German) B. Schapiro

Notes

516

Electrical Conductivity and Fluoride Self-Diffusion in RbSn2F5

W. D. B a sle r, I. V. M urin, and

S. V. Chernov 519

Inhaltsverzeichnis VII On the Problem of Correlation of Basicity of Amino-

1,3-benzodioxoles with Semiempirical Calculated Protonaffinities and Charge Distributions (In German)

S. Ma, G. Raabe, and J. F le is c h h a u e r 521 Report

Investigations on the Chemiluminescence of the Reactions of Lithium with Halogens (In German)

H. N e u e r t 524

N u m b e r 6

The Basic Structure of Classical Particle Mechanics and it's Specializations (In German)

W. B a lz e r and C. U. M oulines 600

In Memoriam Ludw ig W aldm ann

A. Klemm 542

Original Communications

On the Kinetic Theory of the Enskog Fluid. Viscos­

ity and Viscoelasticity, Heat Conduction and Thermal Pressure

G. Schmidt, W. E. K ö h le r, and S. H ess 545 On the Unified Theory for Non-Equilibrium

Phenomena in the Isotropic and Nematic Phases of a Liquid Crystal; Spatially Inhomogeneous Alignment

S. H ess and I. P a rd o w itz 554 Torque on a Small Particle in a Nonhomogeneous

Monatomic Gas

H. V e s tn e r and J . H a l b r i t t e r 559 Upper and Lower Bounds for the Heat Flux in a

Gas Between Parallel Plates

H. V e s tn e r 568

Birefringence in the Boundary Layer of a Rarefied Heat Conducting Gas

P. Oudeman, J. K orving, H. F. P. K naap, and

J. J. M. B e e n a k k e r 579

Triplet Distribution Functions and their Super­

position Approximation from an MD-simulation of Molten KCl

L. S c h ä fe r and A. Klemm 584 Resonant Interaction of Surface Plasmons with a

Dye Monolayer

G. W ähling 588

Experiments on Rayleigh Scattering of 145 keV and 317 keV Photons

S. de B arro s, J. E ic h le r, 0 . g o n galves, and

M. G a sfar 595

Fuzzy Space-Time

M. H e l l e r and A. S taruszkiew icz 609 Dielectric Loss of Microwaves and Far Infrared

Radiation by Rigid Polar Molecules in Dilute Solution (In German)

R. D e lk e r and G. K lag es 611 Centrifugal Distortion Effect in the Microwave

Spectrum of l,3-Dioxane-5-ol

A. Roman, J. L. Alonso, and F. M ata 622 Temperature Dependence of the Fluorescence Quan­

tum Yields of Donor- Acceptor-Substituted Trans- Stilbenes in Solvents of Different Polarities (In German)

D. G loyna, I. G ryczynski, and

A. K aw ski 626

Vibrational Analysis of SnCUN and SnB^N V. Sengodan and K. G. S rin iv a sa c h a ry a 630 EPR Study of the Molecular Ordering in the Liquid

Crystal: HBT

A. S. N. Rao, P. N. M u rty , C. R. K. M u rty ,

and T. Rs. R eddy 634

Proton and Fluorine-Spin-Lattice Relaxation in Polycrystalline FeSiF6 • 6H 20

H. R a g e r 637

A Topological Approach to the Predicting of the Electron Energy Characteristics of Conjugated Infinite Polymers. II. PPP-Calculations

D. Bonchev, Ov. M ekenyan, and

O. E. P o lan sk y 643

A Topological Approach to the Predicting of the Electron Energy Characteristics of Conjugated Infinite Polymers. III. The Influence of Some Structural Modifications of Polymers

D. Bonchev, Ov. M ekenyan, and

0. E. P o lan sk y 647

Correlations between the Ground State and the Triplet State Character Orders of Benzenoid Hydrocarbons

Chr. B rä u c h le , J. V o itlä n d e r, and

H. V o g ler 651

Microwave Double Resonance Investigation of Rotational Relaxation of Methyl Iodide-d3 W. Schrepp and H. D r e iz le r 654

VIII Inhaltsverzeichnis The Determination of Optical Constants of Small,

Strongly Absorbing Specimens (In German) A. von P e te r s e n n and H.-U. S c h u ste r 662 Thermoreversible Photo Valence Isomerization of

9-t-Butylanthracene to its 9,10-Dewar-Isomer H. Dreeskam p, B. Ja h n , and J. P a b st 665 The Molecular Structure of Benzotrifluoride as

Studied by Gas Electron Diffraction

G. S ch u ltz, I. H a r g itta i, and R. Seip 669 Notes

A Note on the Throbbing of Glow Discharges in Gases at Low Pressures

R. M. C haudhri, T. Z ahra, and

M. M. C h au d h ri 674

Vibrational Properties of the X F63~ Anions (with X = AI, Ga, In, Tl) (In German)

E. J. B a ra n and A. E. Lav a t 677 Experimental and Quantum Mechanical Investiga­

tion on Dipole Moments of Some Oxazole Deriv­

atives in Lowest Singlet Excited State I. G ryczy^ski, Ch. Jung, and

H. K aw ska-K ubicka 680

Unimolecular Decomposition of F2S03-Calculation by Reduced Kassel Integral in Factorized Form

A. H. J u b e r t 682

N u m b e r 7 Original Communications

Dynamical Jahn-Teller Systems: Internal Energy Resonance Structures of Isolated Jahn-Teller Molecules (E-b and T-t System)

E. Sigmund and S. B r ü h l 685 Lifetime and Hyperfineinteraction in *Pi States

with Nuclear Spin I = 1/2

H. L iening 694

Host-Guest Energy Transfer Via Dipole-Dipole In ­ teraction in Doped Fluorene Crystals

H. P o r t, H. S chneckenburger, and

H. C. W o lf 697

On the Vibronic Structure of Shpolskii Spectra of Naphthalene in w-Pentane at 77 K (Fluorescence, So -> Si- and So -> S2-Absorption) (In German) P. B a lu k , A. K aw ski, M. K alas, and

Ch. Ju n g 705

Influence of Adsorption upon Sound Attenuation in a Tube

P. K riza n and I. K uüöer 713 Voltage-Induced Cholesteric Structure-Transforma-

tion in Thin Layers

P. R. G e rb e r 718

The Influence of Surface Structure on the Photo- electrochemistry of Polycrystalline w-Ti02-Films J. L ic h tsc h e id l, K. J . H a rtig , N. G etoff, Ch. T auschnitz, and G. N a u e r 727 Splitting of Terms Beyond a D-Term in an Octa­

hedral Ligand Field

J. R. P e ru m a re d d i 735

Kinetics of Triplet Sublevel Selective Photochem­

ical Reactions in the Solid State M. G ehrtz, Ch. B rä u c h le , and

J. VoiTLANDER 743

Electron Spin Resonance of Manganese Nitrate in Diethylacetamide-Water Solution

V. K leinm ann and M. S tockhausen 751 Semiempirical Calculations of Valence Force Con­

stants in C2X4, C3X4 and C4X4 Compounds G. Diaz Flem ing, W. Kosmus, and

K. K a lc h e r 759

On the Semiempirical Theoretical Interpretation of the Anisotropy of 13C-NMR Chemical Shifts of Ethylene and Benzene (In German)

R. R a d e g lia 763

Interaction of the C = N Bond with the Cyclopropyl Ring

S. F. A l-Siaidi, I. T. Ibrahim , and

M. S h an sh al 768

Vibrations of a Cage-like Molecule, P 4S3: Some Theoretical Aspects

S. J. Cyvin, B. N. Cyvin, M. Somer, and

W. B ro c k n e r 774

Notes

Lifetime Measurements of All Excited States of the 4d95p Configuration in the Pd-I Spectrum M. Baumann, H. L iening, and H. Loos 778 HFS-Measurements in the 4d95p 1P 1°- and

W - S ta te s of i°5Pd (7=5/2) M. Baumann, M. L a u e n ste in , and

H. L iening 780

Inhaltsverzeichnis IX On the Ground State of H -

U. V. D. Gupta, S. Ch. S ah a; and

S.S engupta 782

N u m b e r 8 Original Communications

Confinement and Radical Unification in Functional Quantum Theory of the Nonlinear Spinorfield

H. Stumpf 785

Relaxation and Backscattering of Light Ions in a Semi-Infinite Medium

J. B ehnel, G. E cker, and K.-U. Riem ann 789 A Heisenberg Ferromagnet with Biquadratic and

Dipol-octupol Interactions

Z. Bak 797

Effect of an Electric Field on Electron Attachment to SFö in Liquid Ethane and Propane

G. B a k a le and W. F. Schm idt 802 Collision Broadening and Shift of the 535.0 nm

T1 Line Accompanying the Photodissociation of Thallium Iodide Perturbed by Noble Gases. Part I I : Effects due to He, Ne and Ar

E. L isicki, A. B ielsk i, and J. Szudy 807 The Instability of Molecules in Laser Field and

Isotope Separation

K e-hsueh L i 813

Analysis of the Microwave Spectrum of Tricarbon Oxide Sulfide, 0 = C = C = C = S , in Highly Ex­

cited Bending States

M. W innew isser, E. W. Peau, K. Yamada, and

J. J. C h ristian se n 819

On the Structure in Aqueous Superconcentrated Calcium Nitrate

R. Cam initi, A. M usinu, G. P aschina,

G. P iccaluga, and G. P in n a 831 Structural Relationship Between AS2P2S7 and

(As2P2S8)ra (In German)

C. W ibbelmann and W. B rü c k n e r 836 Vibrational Spectra of Tetraphosphorus Tetra-

sulphides (In German)

W. Bues, M. Somer, and W. B rü c k n e r 842

Molecular Vibration Analysis of the Cage-like Mole­

cules P4Se3, AS4S3, As4Se3 and PAs3S3 (In German)

W. B rückner, M. Somer, B. N. Cyvin, and

S. J. Cyvin 846

Vibrational Spectra and Force Constants of Tetra- sulfurtetranitride, S4N4[1]

R. S te u d e l 850

Intramolecular Electron Transfer in Nonconjugated Polyenes

M. C. Böhm 859

The Role of Polarizabilities in the Fluorescence Behaviour of 4-cyano-N,N-dimethylaniline

W. Baumann 868

Photocatalytic Splitting of Liquid Water by n- Ti02 Suspension

W. Vonach and N. G e to ff 876

Structure Investigations on Sei-^Te^ Melts by Neutron Scattering and X-ray Diffraction W. HoyER, B. K unsch, M. Suda, and

E. W ieser 880

Microwave Rotational Spectra of 2-Bromofurane and 3-Bromofurane and Bromine Nuclear Qua- drupole Coupling Tensors

M. Stolze, D. H ü bner, and D. H. S u t t e r 886 Microwave and Millimeterwave Spectrum of Chloro-

fiuoroacetylene (CI—C = C —F)

A. G u a rn ie ri and M. A n d o lfa tto 899 The Statistical Dynamics of a System Consisting

of a Classical and a Quantum Subsystem

I. V. A lek san d ro v 902

Dipole Moments and Polarizabilities of Benzopheno- nes Estimated from Spectroscopic Measurements

M. Sto* 909

Notes

Dissociation Energy of the SbPb Molecule from Mass Spectrometric High Temperature Studies K. F. Zmbov, A. N e u b e rt, and H. R. I h le 913 Vapour-Liquid Equilibrium and Thermodynamic

Functions for the Liquid System Carbon Tetra­

chloride -f Acetone

R. H aase and B. B ruch 915

Inhaltsverzeichnis X Electron Diffraction Investigation of the Molecular

Structure of Trifluoromethanesulphonic acid (triflie acid)

G. S chultz, I. H a r g itta i, and R. Seip 917 Precision Measurements of the Lead Kai and Kaj

X-ray Energies

P. H u n g e rfo rd , H. H. Schmidt, R. B risso t, G. B u rre a u , and H. G. B ö rn e r 919

N u m b e r 9 Original Communications

X-ray Three Beam Cases and the Influence of L at­

tice Defects

W. Scheez and G. H ild e b r a n d t 921 Three Pulse Photon Echoes on an Inhomogeneously

Stark Broadened Line at 3 mm-Wavelengths F. R o h a r t and B. Macke 929 Electronic Structure of Metallic Glasses from the

Cu-Zr- and Cu-Ti-Systems as well as from some Transitionmetall-Metalloid-Systems by Means of X-Ray-Emission Spectroscopy

S. F a lch , G. R ain er-H arb ach , F. Schmückle,

and S. S teeb 937

Laser Spectroscopy of the V3 Band of Methyl Fluoride

F. H erlem o n t, M. Lyszyk, J. Lem aire, and

J. Demaison 944

Generation of Gravitational Radiation in the Laboratory

F. Romero B. and H. D ehnen 948 On the Order-Disorder Phase Transformation of

Anilinium Halides. III. High Temperature Phase Crystal Structure of Anilinium Bromide, C6H 5NH3©Br©. An X-ray and Neutron Diffrac­

tion Study

G. F e c h e r, A. W eiss, W. Josw ig, and

H. Fuess 956

On the Order-Disorder Phase Transformation of Anilinium Halides. IV. The Crystal Structure of the Low Temperature Phase of Anilinium Bro­

mide, C6H 5NH3®Br©. A Neutron Diffraction Study

G. F e c h e r, A. W eiss, and G. H e g e r 967

Molecular Constants of Some Alkali Metal Halide Dimers by Kinetic Constants Method

G. M anivannan, V. Sengodan, and

K. G. S rin iv a sa c h a ry a 975 Dark Space ahead of a Shock in Ionized Gas Flows

M. N ishida 980

An ESR Study on Oxygen Adsorption and Illumi­

nation of Vacuum Treated Y^Os/TiO^

E. Serw icka and R. N. S c h in d le r 992 Phosphorescence Lifetimes of [Cr(NCS)6]-3 in Fro­

zen Alcohol Solvents

E. Lukow iak, W. S tre k , and B. Jezowska-

T rzeb iato w sea 996

Influence of Environment on the Electronic Spectra of Donor-Acceptor-Substituted trans-Stilbenes in Solvent Mixtures

A. Kawski, B. O strow ska, and M. Ston 999 Ultrasonic Studies in N-(p-n-butoxybenzylidene)-

p-n-butylaniline

J. V. Rao and C. R. K. M u rty 1002 Synthesis and Mesomorphic Properties of 4,4'-Di-n-

alkyl-bibicyclo[2.2.2]octanes

V. R e if f e n r a th and F. S c h n e id e r 1006 The Conformation of trans Benzylidene Aniline

from the PCILO and CNDO/S Methods: Role of the three Relevant Bond Lengths —N = C H —

P .J a c q u e s 1009

Thermal Oscillations and Chaotic Behaviour at the Oxidation of CO on Pd Crystallites within a Zeolite Matrix (In German)

N. I. Ja e g e r, K. M ö lle r, and P. J. P l a th 1012

Notes

Ligand Induced Spin Crossover in Penta- Coordinated Ferric Dithiocarbamates

P. G anguli and R. M. I y e r 1016 Determination of Ionic Mobilities of Plutonium (VI)

in Aqueous Solutions at 298 K by Use of Con­

ductivities (In German)

F. A rn d t and G. M arx 1019

Inhaltsverzeichnis XI N u m b e r 10

Original Communications

On the Derivation of the L.S.Z.-Reduction For­

malism in Functional Quantum Theory

H. Stumpf 1021

On the Evaluation of Scalarproducts of Nonlinear Spinorfield State Functionals

H. Stumpf 1024

Determination of the Partial Structure Factors of the Metallic Glass FesoB2o

E. N old, P. L am parter, H. O lb rich ,

G. R ain e r-H a rb ac h , and S. S teeb 1032 The X-ray Structure Factor of Liquid Glycerol

M. S o ltw isch and B. S te ff e n 1045 Detection of the Infrared Spectrum of Cyanobuta-

diyne, HC5N

K. Yamada and G. W in n ew isser 1052 Analysis of Centrifugal Distortion Effects in the

Rotational Spectrum of Formyl Fluoride

H. Jones and V. Typke 1057

An X-Ray Diffraction Study on an Aqueous Solu­

tion of CdS04 at 9 and 62 °C

R. Cam initi •■ 1062

Structural Properties of an Aqueous Lil Solution Derived from a Molecular Dynamics Simulation Gy. I. Szasz, K. H ein z in g e r, and

W. 0. R ied e 1067

The Second Hydration Shell of Li+ in Aqueous Lil from X-Ray and MD Studies

T. R adnai, G. P a lin k a s , Gy. I. Szasz,

and K. H e in z in g e r 1076

Liquid Single Crystals of Cholesteric Blue Phases H. O nusseit and H. S tegem eyer 1083 Induced Smectic Phases II. Influence of the Amino

Substituent on the Induction of Smectic Phases F. S c h n e id e r and N. K. Sharm a 1086 Molecular Orbital Calculations on the Interaction

of Ni and Cu Atoms with PN

H. I to h and G. E r t l 1092 Molecular Orbital Calculations of Cu-Halides

H. I to h 1095

Activity Coefficients and Excess Molar Gibbs Func­

tions of Liquid Alkali Halide + Silver Halide Mix­

tures at Varying Temperature and Composition J. R ic h te r, R. C o nradt, and R. B e c k e r 1100 Some Properties of Molten KCl at High Density

Studied by MD Simulation

R. Takagi, I. Okada, and K. K aw am ura 1106 Topological Studies on Heteroconjugated Molecules.

III. On the Law of Alternating Polarity

I. Gutman 1112

Metastable Transitions in Pyridine and Pyridine Derivatives

Th. M. E l-S h erb in i, M. D. M igahed, and

A. M. Shehap 1115

Notes

Connection Aspects of the Non-linear Schrödinger Equation

A. G ra u e l 1118

Photo-Electro-Luminescence of ZnS: (Cu, Ce) and ZnS: (Ag, Ce) Phosphors

L. N. T rip a th i, B. R. Chaubey, and

C. P .M ish ra 1120

Nitrogen Quadrupole Coupling of Nitrosobenzene.

An Application of Microwave Fourier Transform Spectroscopy

E. F lie g e , H. D re iz le r, and

U. A ndresen 1122

Quadrupole Coupling in Benzonitrile. An Applica­

tion of Microwave Fourier Transform Spectro­

scopy

E. F lie g e , G. Bestmann, R. Schwarz,

and H. D r e iz le r 1124

Deuterium Quadrupole Coupling in Cyanoacetylene.

An Application of Microwave Fourier Transform Spectroscopy

E. F lie g e , G. Bestm ann, M. A n d o lfa tto ,

and H. D r e iz le r 1126

Erratum 1127

N u m b e r 11 Original Communications

Iteration-Perturbation Theory of Covalent Bonding in Crystals. I. General Considerations.

G. L. K rasko 1129

XII Inhaltsverzeichnis Iteration-Perturbation Theory of Covalent Bonding

in Crystals. II. Application to Magnesium Hy­

dride MgH2

G. L. K rasko 1146

Nuclear Spin-Lattice Relaxation and Knight Shift in Liquid In-Zn System

R. B u ck lisch and D. Ploum bidis 1155 Theory of Rotational Motion of Prolate Lumines­

cent Molecules in Solution

R. A lick i, M. A licka, and A. K aw ski 1158 EPR of Gd3+ in a Single Crystal of Thorium

disulfide (ThS2)

G. A m o retti, D. C. G iori,

and V. V aracca 1163

Infrared Absorption of Concentrated Aqueous NaClÜ4 Solutions to High Pressures and Tem­

peratures

V. M. V alyashko, M. Buback,

and E. U. France; 1169

On the Semiempirical Interpretation of the Aniso- tropy of the sip NMR Shielding Tensor of Phosphoryl Compounds (In German)

R. R a d e g lia and R. W o lff 1177 Triplet-sensitized Photoreaction of Azobenzene in

Sulphuric Acid (In German)

H. Rait, A. D. Crosby, A. S c h a u fle r,

and R. F ra n k 1180

Centrifugal Distortion and Internal Rotation Analysis in the Ground State of Trans N- Propanol

H. D r e iz le r and F. Scappini 1187 EXAFS Study of Rutile and Anatase

G. V laic, J. C. J. B a r t, W. Cayigiolo,

S. Mob ilio , and G. N a v a rra 1192 Maximum Overlap Study of Some Bridged An-

nulenes

Z. B. Maksic, K. Kovaöevic,

andM . Vampola 1196

Miscibility Studies Indicating a Low Temperature Smectic A Phase in Biaromatic Liquid Crystals with Re-entrant Behaviour

A. Göbl-W unsch, G. Heppke,

and R. Hopf 1201

zlSCF and Transition Operator (TO) Calculations in the Theoretical Determination of Vertical Ionization Energies in Transition Metal Com­

pounds

M. C. Böhm 1205

On the Spectroscopic Behaviour of Selected 1,2- Diazepines (In German)

W. Abraham, M. K u p fe r, K. Buck,

and D. K re y sig 1213

Topological Indices of Alternant Polycyclic Aro­

matic Hydrocarbons and their Correlations with Electronic Properties (In German)

K.-D. G underm ann, C. L o h b erg er,

and M. Z a n d e r 1217

Long-range Couplings, Methyl-substituted Cou- marines and Carbostyriles, Pars-Orbital and Perturbational Calculations (In German)

W. F abian and H. S te rk 1222 Application of the Hard Sphere Theory to the

Diffusion of Binary Liquid Alloy Systems G. Schw itzgebel and G. L angen 1225 The Influence of Non-Magnetic Dopants on the

ESR Line Width of Antiferromagnetic Com­

pounds (In German)

K. D rä g e r and R. G e rlin g 1233 A Contribution to the Microwave Spectrum of 1,2-

Difluoroethane

H. D r e iz le r and D. S te ff e k 1239 Lattice Dynamical Properties of Potassium

0. P. G upta 1242

Gas-Phase Tautomerism in the Triazoles and Tetrazoles: A Study by Photoelectron Spectros­

copy and ab Initio Molecular Orbital Calcula­

tions

M. H. P alm er, I. Simpson,

and J. R. W h e e le r 1246

Notes

Mapping Parts of the Electron Density Distribution from X-Ray Bragg Scattering Intensities (Lamb­

da Technique)

K. F. F is c h e r 1253

Catalytic Silver Reduction in Sulphide Containing Silver Chloride Melts

T. L ie se r and K. G. W e il 1255

Inhaltsverzeichnis XIII Electric Field Dependence of the Ionization Thresh­

old of Benzene and the Benzene-Argon Complex K. H. Fung, H. L. S elzle,

and E. W. Schlag 1257

Anisotropic Fluorescence of Donor-Acceptor-Sub­

stituted trans-Stilbenes in Solvents of Different Polarities and Low Viscosity

A. K aw ski, M. A licka, and D. G loyna 1259

N u m b e r 12 Original Communications

Application of Multichannel Scattering Theory to Pionic Reactions Within the Lee Model

M. Saw icki and D. S c h ü tte 1261 Spin-Orbit Coupling in Tetragonal d 3 Systems

P. E. H oggard 1276

Proof of Renormalizability and Derivation of Dy­

namical Equations for Relativistic Composite Particle Systems and Reactions in Unified Field Models

H. Stumpf 1289

The Influence of Ni on the NMR-properties of 209Bi in Liquid Bi-Ni Alloys

D. Ploum bidis and R. B ucklisch 1299 Nuclear Magnetic Resonance of 51V in VßSi and

VSi2 at High Temperatures D. Ploum bidis, R. R ünger, and

R. B ucklisch 1305

Equilibrium of EuS with Gas Mixtures of H2S, H2 and CO2

J . H auck 1309

Empirical Verification of Recently Proposed Hadron Mass Formulas

E. W. M ielke 1315

Properties of a One-Dimensional Coulomb Gas D. M. H e ffe rn a n and R. L. L ib o ff 1319 Determination of Diffusion Parameters of Solved

Molecules by Measuring the Relaxation Kinetics on the Picosecond Time Scale

E. Heumann 1323

Internal Rotation Spectrum in the Ground State of eis Propionyl Fluoride

F. Scappini and H. D re iz le r 1327

Mass Spectrometric Investigation of Aliphatic Al­

dehydes

Th. M. E l-S h erb in i, S. H. Allam,

M. D. M igahed, and A. M. Dawoud 1334 Structure of the Benzene-Argon Complex in the

Gas Phase at 3 Kelvin

K. H. Fung, H. L. S e lzle , and

E. W. S chlag 1338

Fluorescence from High Vibronically Excited Ben­

zene: a "Channel Three" Problem L. W unsch, H. J. N eusser, and

E. W. S chlag 1340

L.C.B.O.: An Easy Method to Predict Valence Ionization Energies. Application to Substituted Benzenes

A. M o d e lli and G. D iste fa n o 1344 Carbon-13 NMR and Raman Scattering Studies of

Potassium Propoxybenzoate and Potassium But- oxybenzoate. Conformational Change Due to Micellization

H. O kabayashi, T. Y oshida, Y. T erad a, T. Ik ed a, and K. M a tsu sh ita 1352 The Influence of Small Monovalent Cations on

Neighbouring Hydrogen Bonds of Aquo-Protein Complexes

K. P. S a g a rik and B. M. Rode 1357 An INDO MO Study on the Ground State and the

Cationic States of Cyclopentadienyl Nickel Nitrosyl

M. C. Böhm 1361

X-Ray Diffraction on Electrolyte Solutions in the Low Angle Range

G. P a lin k a s and E. K alm an 1367 The Kinetics of the Decomposition of tert. Butyl -

peroxypivalate up to High Pressures and Tem­

peratures (In German)

M. Buback and H. L e n d le 1371 The Microwave Spectrum of Imidazole; Complete

Structure and the Electron Distribution from Nuclear Quadrupole Coupling Tensors and Dipole Moment Orientation

D. C h riste n , J. H. G r iff ith s , and

J. S h e rid a n 1378

Inhaltsverzeichnis Notes

Elementary Derivation of the Dirac Equation. V (In German)

H. S a llh o f e r 1386

Wavelengths of the M X-Ray Spectra of Uranium, Neptunium, Plutonium, and Americium

H. Kleykam p 1388

Production of Microcrystalline Zinc Sulphide at Low- Temperatures

R. D afinova and K. K ynev 1391 XIV

On the Second Moments of the Electronic Charge Distributions in FCICO

F. Scappini and A. G u a rn ie ri 1393

Erratum 1394

Sachverzeichnis 1395

Autorenverzeichnis 1403