Measurement and calculation of CO (7–0) overtone line intensities
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American Institute of Physics
Abstract
Intensities of 14 lines in the sixth overtone (7–0) band of carbon monoxide (12C
16O) are measured in the visible range between 14 300 and
14 500 cm−1
using a frequency-stabilized cavity ring-down spectrometer. This is the first observation of such a high and weak overtone
spectrum of the CO molecule. A theoretical model is constructed and tested based on the use of a high accuracy ab initio dipole moment
curve and a semi-empirical potential energy curve. Accurate studies of high overtone transitions provide a challenge to both experiment and
theory as the lines are very weak: below 2 × 10−29 cm molecule−1
at 296 K. Agreement between theory and experiment within the experimental
uncertainty of a few percent is obtained. However, this agreement is only achieved after issues with the stability of the Davidson correction to
the multi-reference configuration interaction calculations are addressed.
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Keywords
Ab-initio softwares, Davidson correction, Potential energy surfaces, Multi-reference configuration interaction, Vibrational states, Signal-to-noise ratio, Fabry-Perot interferometers, Lasers, Carbon monoxide, Cavity ring-down spectroscopy
Citation
Journal of Chemical Physics, vol. 158, nr 23, 2023, Numer artykułu: 234306, s. 1-11
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