A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules

Hua Gen Yu; James Muckerman; Trevor J. Sears

doi:10.1063/1.1427707

A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules

Hua Gen Yu, James Muckerman, Trevor J. Sears

Brookhaven National Laboratory

Research output: Contribution to journal › Article

25 Citations (Scopus)

Abstract

A K-dependent adiabatic approach to studying the Renner-Teller effect of triatomic molecules was derived. The approach was applied to the Ã←X̃ transition spectrum of HCBr/DCBr. New adjusted MRCI/cc-pVTZ ab initio potential energy surfaces were employed in the calculations. Comparison with the observed spectra shows the numerical results from the K-dependent adiabatic method are reliable and accurate. Calculations explicitly show how the Renner-Teller effect has a profound effect on the ro-vibronic spectrum of the Ã state due to the small barrier height to linearity.

Original language	English
Pages (from-to)	1435-1442
Number of pages	8
Journal	Journal of Chemical Physics
Volume	116
Issue number	4
DOIs	https://doi.org/10.1063/1.1427707
Publication status	Published - Jan 22 2002

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triatomic molecules

Potential energy surfaces

Molecules

approximation

linearity

potential energy

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics

Cite this

Yu, H. G., Muckerman, J., & Sears, T. J. (2002). A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules. Journal of Chemical Physics, 116(4), 1435-1442. https://doi.org/10.1063/1.1427707

A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules. / Yu, Hua Gen; Muckerman, James; Sears, Trevor J.

In: Journal of Chemical Physics, Vol. 116, No. 4, 22.01.2002, p. 1435-1442.

Research output: Contribution to journal › Article

Yu, HG, Muckerman, J & Sears, TJ 2002, 'A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules', Journal of Chemical Physics, vol. 116, no. 4, pp. 1435-1442. https://doi.org/10.1063/1.1427707

Yu HG, Muckerman J, Sears TJ. A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules. Journal of Chemical Physics. 2002 Jan 22;116(4):1435-1442. https://doi.org/10.1063/1.1427707

Yu, Hua Gen ; Muckerman, James ; Sears, Trevor J. / A K-dependent adiabatic approximation to the Renner-Teller effect for triatomic molecules. In: Journal of Chemical Physics. 2002 ; Vol. 116, No. 4. pp. 1435-1442.

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10.1063/1.1427707