Computational Study of the Ro-Vibrational Spectrum of CO-CO2

15 July 2019, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We report an accurate intermolecular potential energy surface for CO-CO2. We compute and assign many ro-vibrational energies and wavefunctions For both isomers, the fundamental transition frequencies agree well with previous experimental results. The rotational constants also agree well with their experimental counterparts. Vibration along the out-of-plane coordinates is very floppy.

Keywords

Van der Waals
spectroscopy
PES
ro-vibrational

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