Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π)

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Title:Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π)
Creators:
Bittererová, Martina
Biskupič, Stanislav
Lischka, Hans
Klimo, Viliam
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 59, 6, pp. 1241-1250

Abstract

<p>Calculations on spectroscopic properties of the diatomic systems CO, CH, and OH have been carried out by the multiconfiguration SCF, single reference and multireference single and double excitation CI, and average coupled pair functional methods. An evaluation of the different theoretical approaches is performed in order to get better insight into the selection of appropriate procedures for the calculation of the potential energy surface of the H + CO system.

Title:Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π)
Creators:
Bittererová, Martina
Biskupič, Stanislav
Lischka, Hans
Klimo, Viliam
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:59
Number:6
Page Range:pp. 1241-1250
ISSN:0010-0765
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc19941241UNSPECIFIED
ID Code:541
Item Type:Article
Deposited On:06 Feb 2009 17:01
Last Modified:06 Feb 2009 16:01

Citation

Bittererová, Martina; Biskupič, Stanislav; Lischka, Hans; Klimo, Viliam (1994) Ab initio Study of the Potential Curves for CO (X1Σ+), CH (X2Π) and OH (X2Π). Collection of Czechoslovak Chemical Communications, 59 (6). pp. 1241-1250. ISSN 0010-0765

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