The use of ab initio calculation results in electron diffraction studies of the equilibrium structure of molecules

Authors
Kochikov, IV Tarasov, YI Spiridonov, VP Kuramshina, GM Saakyan, AS Pentin, YA
Citation
Iv. Kochikov et al., The use of ab initio calculation results in electron diffraction studies of the equilibrium structure of molecules, RUSS J PH C, 75(3), 2001, pp. 395-400
Citations number
24
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY
ISSN journal
00360244 → ACNP
Volume
75
Issue
3
Year of publication
2001
Pages
395 - 400
Database
ISI
SICI code
0036-0244(200103)75:3<395:TUOAIC>2.0.ZU;2-H
Abstract
The use of quantum-mechanical cubic force fields in a combined treatment of vibrational spectroscopy and gas phase electron diffraction data is consid ered for the example of the SO2 molecule. The influence of the level of app roximation used in ab initio calculations and of a priori constraints invol ved in scaling force constants on the resulting equilibrium geometric param eters is analyzed.