DOI: 10.1063/1.461371. Rotation–vibration interactions in highly excited states of SO2 and H2CO

Rotation–vibration interactions in highly excited states of SO2 and H2CO

10.1063/1.461371

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Canonical Van Vleck perturbation theory (CVPT) is used to investigate rotation–vibration mixing of highly excited vibrational states of SO2 and H2CO. For SO2 we find a nearly complete separation of the rotational and vibrational degrees of freedom, even for J=12 and Evib=11 000 cm−1. In contrast, for H2CO we observe extensive mixing between rotational and vibrational degrees of freedom at similar rotational excitation but with Evib=8000 cm−1. Although a-axis Coriolis coupling is pronounced, b- and c-axis Coriolis couplings play an important additional role in mixing states with different Ka quantum numbers. The implementation of CVPT, the choice of internal coordinates, and the convergence of the results are discussed in detail.

Bibliography

McCoy, A. B., Burleigh, D. C., & Sibert, E. L. (1991). Rotationâvibration interactions in highly excited states of SO2 and H2CO. The Journal of Chemical Physics, 95(10), 7449â7465.

Authors 3

Anne B. McCoy (first)
Darin C. Burleigh (additional)
Edwin L. Sibert (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 8:40 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 8:42 a.m.)
Indexed	2 months ago (July 2, 2025, 3:26 p.m.)
Issued	33 years, 9 months ago (Nov. 15, 1991)
Published	33 years, 9 months ago (Nov. 15, 1991)
Published Print	33 years, 9 months ago (Nov. 15, 1991)

Funders 0

None

BibTeX

@article{McCoy_1991, title={Rotation–vibration interactions in highly excited states of SO2 and H2CO}, volume={95}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.461371}, DOI={10.1063/1.461371}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={McCoy, Anne B. and Burleigh, Darin C. and Sibert, Edwin L.}, year={1991}, month=nov, pages={7449–7465} }

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