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IUCr 1996 Report - Commission on Charge, Spin and Momentum Densities

The Commission continued to promote the study of electron-density distributions in both real and momentum space by bringing together physicists, chemists and crystallographers in conferences, workshops and schools and by initiating and carrying out projects.

It was decided to set up a World Wide Web (WWW) page (http://www.tuwien.ac.at/theochem/iucr/csmd.html) linked to the IUCr WWW page with continuously updated information. This page contains the names of members of the Commission, their addresses (including e-mail) and their main activities. Reports and projects will be announced there.

With great sorrow, we learned of the passing away of former member E. N. Maslen in February 1997.

Meetings of the Commission

The Commission met during the Seattle Congress and General Assembly. The next Sagamore and Gordon conferences (see below) and progress of Commission projects (see below) were discussed.


First European Charge Density Meeting. The meeting was organized by Claude Lecomte and was held at the Abbaye des Prémontrés (14-16 November 1996). Sessions included material sciences, maximum entropy, high-resolution synchrotron data, electrostatics, modelling of charge density and transferability, extension of experimental work to large systems and their theoretical calculations. This meeting starts a new series to be held every three years.

Sagamore XII conference. This conference will be held in Saskatchewan, Canada, 27 July-1 August 1997, and is organized by B. Robertson. The main areas will be electrostatic potentials, magnetization, positron annihilation and Compton scattering and thus the conference has a stronger emphasis on solids and physics.

Gordon Research Conference. The next Gordon Conference on Electron Densities and Chemical Bonding will take place for the first time in Europe, at Queen's College, Oxford, UK, 30 August-4 September 1998. K. Schwarz and C. Lecomte were selected as Chairman and Vice-Chairman. In this conference, chemistry and molecules play an important role, although the interdisciplinary nature of this topic will be stressed.


The Commission is carrying out five projects (the person in charge is given in parentheses). Additional information may be found on the corresponding WWW page with continuously updated information.

1. Density Matrix Project (W. Weyrich). A progress report is expected at the Sagamore meeting.

2. Fermiology of High-Tc Superconductors via High-Resolution Synchrotron-Based Compton Scattering (A. Bansil). This is one of the main topics at the next Sagamore meeting.

3. Maximum Entropy Project (M. Sakata). This topic has led to vigorous scientific discussions during various conferences. Therefore, independent activities are highly encouraged and should help to clarify the pros and cons for future applications.

4. Multipole Refinement and Related Topics (C. Lecomte). For an inorganic candidate, it was generally agreed that Al2O3 (corundum) was the most suitable test case. A first report on corundum is planned for Sagamore XII, where suitable centrosymmetric organic systems should be discussed.

5. Multipole Refinement Program (T. Koritsansky). The new program XD has been developed by T. Koritsansky and co-workers under the auspices of the IUCr. An XD Users Meeting will be held in Berlin, Germany, 15-18 September 1997.

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Updated 14th February 1997

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