Proceedings of the Sagamore X Conference on Charge, Spin and Momentum Densities
K o n s t a n z , S e p t e m b e r 1 - 7 , 1991 • Z . N a t u r f o r s c h . 4 8 a , 1 - 4 4 6 (1993)
The IUCr Commission on Charge, Spin and Momentum Densities
W I N F R I E D S C H Ü L K E E D W A R D D . STEVENS J E A N - X A V I E R B O U C H E R L E D I R K F E I L
J. B R U C E F O R S Y T H K E R S T I HERMANSSON F U M I T A K E ITOH S E P P O O . M A N N I N E N PETER M I J N A R E N D S K A R L H E I N Z S C H W A R Z V A D I M S . U R U S O V SAX A . M A S O N
( F e d . R e p . of G e r m a n y ) - C h a i r m a n ( U S A ) - Secretary
( F r a n c e ) ( N e t h e r l a n d s ) ( U n i t e d K i n g d o m ) ( S w e d e n )
( J a p a n )
( F i n l a n d ) - C o n s u l t a n t ( N e t h e r l a n d s )
( A u s t r i a )
( R u s s i a ) - C o n s u l t a n t
( F r a n c e ) - C h a i r m a n of t h e N e u t r o n D i f f r a c t i o n C o m m i s s i o n
Organising Committee
W O L F W E Y R I C H
H E L G A R D V. P O E P P I N G H A U S E N VEDENE H . SMITH, J R .
E B E R H A R D H E U S E R - H O F M A N N M I C H A E L S P R I N G B O R G
( U n i v e r s i t ä t K o n s t a n z ) - C h a i r m a n ( U n i v e r s i t ä t K o n s t a n z ) - Secretary ( Q u e e n ' s U n i v e r s i t y , K i n g s t o n , O n t a r i o ) ( U n i v e r s i t ä t K o n s t a n z )
( U n i v e r s i t ä t K o n s t a n z )
Sponsors
We a c k n o w l e d g e t h e a s s i s t a n c e a n d t h e f i n a n c i a l s u p p o r t of t h e f o l l o w i n g i n s t i t u t i o n s a n d o r g a n i s a t i o n s :
• I n t e r n a t i o n a l U n i o n of C r y s t a l l o g r a p h y ( I U C r )
• D e u t s c h e r A k a d e m i s c h e r A u s t a u s c h d i e n s t ( D A A D )
• U n i v e r s i t ä t K o n s t a n z
• G e s e l l s c h a f t d e r F r e u n d e u n d F ö r d e r e r d e r U n i v e r s i t ä t K o n s t a n z
• T o w n of K o n s t a n z
• Blumeninsel M a i n a u G m b H , K o n s t a n z
• B A S F A G , L u d w i g s h a f e n
• B o d e n s e e w e r k P e r k i n - E l m e r G m b H , Ü b e r l i n g e n
• Byk G u l d e n L o m b e r g Chemische F a b r i k G m b H , K o n s t a n z
• C o n v e x C o m p u t e r G m b H , F r a n k f u r t a. M .
• C r a y R e s e a r c h G m b H , M ü n c h e n
• M B r a u n G m b H , M ü n c h e n
• R i e h . Seifert & C o . , A h r e n s b u r g
• Siemens A G , M ü n c h e n
This work has been digitalized and published in 2013 by Verlag Zeitschrift für Naturforschung in cooperation with the Max Planck Society for the Advancement of Science under a Creative Commons Attribution-NoDerivs 3.0 Germany License.
On 01.01.2015 it is planned to change the License Conditions (the removal of the Creative Commons License condition “no derivative works”). This is to allow reuse in the area of future scientific usage.
Dieses Werk wurde im Jahr 2013 vom Verlag Zeitschrift für Naturforschung in Zusammenarbeit mit der Max-Planck-Gesellschaft zur Förderung der Wissenschaften e.V. digitalisiert und unter folgender Lizenz veröffentlicht:
Creative Commons Namensnennung-Keine Bearbeitung 3.0 Deutschland Lizenz.
Zum 01.01.2015 ist eine Anpassung der Lizenzbedingungen (Entfall der Creative Commons Lizenzbedingung „Keine Bearbeitung“) beabsichtigt, um eine Nachnutzung auch im Rahmen zukünftiger wissenschaftlicher Nutzungsformen zu ermöglichen.
Preface
Sagamore X, held at the Universität Konstanz from September 1 to 7, 1991, was the tenth in the series of the interdisciplinary Sagamore Conferences on Charge, Spin and M o m e n t u m Densities. The previous nine were held at Sagamore/New York (1964 and 1967), Aussois/
France (1970), Minsk/U.S.S.R. (1973), Kiljava/Finland (1976), M o n t Tremblant/Canada (1979), N i k k o / J a p a n (1982), Sänga Säby/Sweden (1985) and Luso Busaco/Portugal (1988).
The general subjects behind the title of the Sagamore Conferences are experimental and theoretical studies of the electronic structure of matter in all of its aspects by considering the wealth of information contained in multi-dimensional distribution functions (particle, charge, spin) in position and momentum space. The extension of the scope to nuclear coordinates in both spaces is natural. As a consequence of the interdisciplinary nature of the general themes, the Conferences have always been open to contributions f r o m physics, chemistry, crystallogra- phy, mineralogy, etc., and have benefited from the resulting exchange of ideas.
Prior to the Conference, the Sagamore community lost two of its members. Moving memo- rial lectures were given in honour of Stephan Berko and Fred Hirshfeld by A. T. Stewart and P. Coppens, respectively. Since these lectures have been published elsewhere (Proc. 9th Int.
Conf. Positron Annihilation, Materials Sei. F o r u m 1 0 5 - 1 1 0 , 3 (1992) and Trans. Amer.
Crystallogr. Assoc. 26, 91 (1990), resp.), they are not included here.
Twenty of the 45 invited talks and 50 of the 99 poster papers are now collected in the present volume. The papers cover almost all areas presented at the Conference in a well-balanced way and are arranged under the following headings:
This structure of the Proceedings and the order of the papers within each of the ten sections reflect an attempt to find a continuous path through the multi-dimensional space of subjects and aspects. I hope that I have succeeded to the extent that the reader will feel the continuity and will be sufficiently curious to follow that path.
Organising the Sagamore X Conference as well as editing the Proceedings have been very interesting experiences for me. I thank all participants, all authors, and all those w h o have helped me in many ways. I am particularly grateful for the critical and very constructive support that I have received f r o m the referees. Their efforts have contributed substantially to the quality of our Proceedings. The beautiful layout is the work of the Managing Editor, Mrs. T. Littmann, in cooperation with the very experienced printing-house K. Triltsch/Würzburg. Finally, I want to express my gratitude to Professor A. Klemm, who has been a very cooperative Editor and was very patient with an unsteady flow of manuscripts. It is his standards that I have tried to meet with the Proceedings.
I. Charge Densities II. Spin Densities
III. Theoretical Charge and M o m e n t u m Densities IV. Density Matrices in Theory and Experiment
V. Scattering Theory
VI. Inelastic Photon Scattering VII. Inelastic Electron Scattering
Page 3
VIII. Positron Annihilation IX. Inelastic Neutron Scattering
X. Optical Properties
109 127 203 233 266 358 390 406 443
Wolf Weyrich
