Program for predicting interatomic distances in crystals by the bond valence method

Authors
Orlov, IP Popov, KA Urusov, VS
Citation
Ip. Orlov et al., Program for predicting interatomic distances in crystals by the bond valence method, J STRUCT CH, 39(4), 1998, pp. 575-579
Citations number
12
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF STRUCTURAL CHEMISTRY
ISSN journal
00224766 → ACNP
Volume
39
Issue
4
Year of publication
1998
Pages
575 - 579
Database
ISI
SICI code
0022-4766(199807/08)39:4<575:PFPIDI>2.0.ZU;2-Y
Abstract
The program is a computer realization of the bond valence method (BVM), use d to predict bond lengths in crystal structures from topological data. Usin g object-oriented programming made it possible to analyze structures of any complexity (up to 6480 crystal chemical positions). Hardware and software requirements: i486DX processor, operating system Windows 3.1/95, 4M RAM, an d about 2M disk space. The program was developed at the Crystallography and Crystal Chemistry Department, Geological Faculty, Moscow State University.