ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
13jul.pdf (1.29 MB)
0/0

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

preprint
submitted on 12.07.2019 and posted on 15.07.2019 by Eduardo Castro-Juárez,, Xiaogang Wang, Tucker Carrington, Ernesto Quintas Sanchez, Dawes, Richard

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.

Funding

NSERC Industrial Research Chair in Meat Safety (CRSV-NSERC)

Natural Sciences and Engineering Research Council

Find out more...

History

Email Address of Submitting Author

tucker.carrington@queensu.ca

Institution

Queen's University

Country

Canada

ORCID For Submitting Author

0000-0002-5200-2353

Declaration of Conflict of Interest

no conflict

Exports

Logo branding

Exports