THEORETICAL STUDY OF THE X2Σ+, A2ΠAND B2Σ+ ELECTRONIC STATES OF CO+ ION USING MRCI METHOD

Abstract

The ab initio potential energy curves have been calculated for the X²Î£⁺, A²Î  and B²Î£⁺ states CO⁺ using the multi-reference configuration interaction method (MRCI) with large active space and basis sets. The potential energy curves calculated for internuclear separations ranges from about 0.8 to 3.7 Angstrom. With the obtained potential energy curves, all of the electronic, vibrational and rotational constants are predicted by numerically solving the radial Schrodinger equation of nuclear motion. The electronic, vibrational, and rotational spectroscopic constants that are obtained after are compared with theoretical and experimental results currently available.