Photoabsorption of carbon monoxide: A time-dependent quantum mechanical study.

Abstract

Photoabsorption cross-section values are computed for the A1Π–X1Σ transition in 12C16O by a time-dependent quantum mechanical method. The computed oscillator strength values are shown to be in good agreement with the available experimental and theoretical values. The small differences between our computed oscillator strength values and the experimental results could be accounted for by the weak interactions between the A1Π state and triplet states (a'3Σ+,e3Σ−andd3Δ) that cross the PEC of the A state near its minimum. Calculations for different isotopologues of CO(12C 17O, 12C 18O and 13C 16O) reveal a mass dependence that becomes more significant for higher vibrational levels.