AB-INITIO STUDY OF THE POTENTIAL CURVES FOR CO (X(1)SIGMA(+)), CH (X(2)PI) AND OH (X(2)II)

Authors
BITTEREROVA M BISKUPIC S LISCHKA H KLIMO V
Citation
M. Bittererova et al., AB-INITIO STUDY OF THE POTENTIAL CURVES FOR CO (X(1)SIGMA(+)), CH (X(2)PI) AND OH (X(2)II), Collection of Czechoslovak Chemical Communications, 59(6), 1994, pp. 1241-1250
Citations number
37
Categorie Soggetti
Chemistry
Journal title
Collection of Czechoslovak Chemical Communications → ACNP
ISSN journal
00100765
Volume
59
Issue
6
Year of publication
1994
Pages
1241 - 1250
Database
ISI
SICI code
0010-0765(1994)59:6<1241:ASOTPC>2.0.ZU;2-B
Abstract
Calculations on spectroscopic properties of the diatomic systems CO, C H, and OH have been carried out by the multiconfiguration SCF, single reference and multireference single and double excitation Cl, and aver age coupled pair functional methods. An evaluation of the different th eoretical approaches is performed in order to get better insight into the selection of appropriate procedures for the calculation of the pot ential energy surface of the H + CO system.