Abstract
Potential energy curves have been obtained for the X 1Σ+, B 1Σ+, C 1Σ+, (4)1Σ+, I 1Σ−, A 1Π, and a 3Π electronic states of CO using self-consistent-field plus configuration-interaction techniques and a large Slater basis augmented with diffuse functions. The calculated spectroscopic constants Te, re, ωe, and ωexe are in excellent agreement with those from experiment, especially for the low-lying valence states. Calculated dipole moment functions for the X 1Σ+, A 1Π, and a 3Π states also agree well with those from previous theoretical calculations. In particular, our a 3Π dipole moment function provides further support that the two previous theoretical calculations are preferable to the dipole moment function measured by Wicke and Klemperer. Calculated electronic transition moments for the A 1Π–X 1Σ+ (CO fourth positive system), B 1Σ+–X 1Σ+, C 1Σ+–X 1Σ+ and (4)1Σ+–X 1Σ+ band systems all vary significantly with internuclear distance. Our theoretical radiative lifetimes for the lowest vibrational level of the A 1Π, B 1Σ+, and C 1Σ+ states are 6.2–9.9, 11.2, and 2.1 nsec, respectively. These theoretical results are in generally good agreement with the experimental measurements.
Published Version
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