Collect. Czech. Chem. Commun. 1994, 59, 1241-1250

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

Martina Bittererováa, Stanislav Biskupiča, Hans Lischkab and Viliam Klimoc

a Department of Physical Chemistry, Slovak Technical University, 812 37 Bratislava, Slovak Republic
b Institut für Theoretische Chemie und Strahlenchemie der Universität Wien, Wahringerstrasse 17, A-1090 Wien, Austria
c Polymer Institute, Slovak Academy of Sciences, 842 36 Bratislava, Slovak Republic


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.