Get 20M+ Full-Text Papers For Less Than $1.50/day. Start a 14-Day Trial for You or Your Team.

Learn More →

Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density

Modern possibilities for calculating some properties of molecules and crystals from the... Abstract Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes it possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Crystallography Reports Springer Journals

Modern possibilities for calculating some properties of molecules and crystals from the experimental electron density

Crystallography Reports , Volume 50 (2): 8 – Mar 1, 2005

Loading next page...
 
/lp/springer-journals/modern-possibilities-for-calculating-some-properties-of-molecules-and-FfwTa004yp

References (51)

Publisher
Springer Journals
Copyright
2005 Pleiades Publishing, Inc.
ISSN
1063-7745
eISSN
1562-689X
DOI
10.1134/1.1887890
Publisher site
See Article on Publisher Site

Abstract

Abstract Methods for calculating some properties of molecules and crystals from the electron density reconstructed from a precise X-ray diffraction experiment using the multipole model are considered. These properties include, on the one hand, the characteristics of the electron density and the inner-crystal electrostatic field and, on the other hand, the local electronic energies (kinetic, potential, total), the exchange energy density, the electron-pair localization function, the localized-orbital locator, the effective crystal potential, and others. It is shown that the integration of these characteristics over pseudoatomic volumes bounded by the surfaces of the zero flux of the electron density gradient makes it possible to characterize directly from an experiment the properties of molecules and crystals in terms of the atomic contributions. The computer program WinXPRO2004, realizing these possibilities, is briefly described.

Journal

Crystallography ReportsSpringer Journals

Published: Mar 1, 2005

Keywords: Crystallography and Scattering Methods

There are no references for this article.