Accurate Ab Initio Potential Energy Curve of $X^2\Pi$ State and High-Temperature $A^2Δ$-$ X^2\Pi$ Fluorescence Spectra for CH Radical
Year: 2013
Author: Jing Guo, Bing Yan, De-Ling Zeng
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 2 : pp. 183–192
Abstract
In present study an accurate ab initio potential energy curve of $CH(X^2\Pi)$ has been determined at the complete basis set limit. The core-valence corrections and relativistic corrections including scalar relativity and spin-orbit coupling are determined. The vibrational and rotational levels are calculated based on fitted potential energy curve. Total 19 vibrational levels are found for $^{13}CH$ ground state, and comparing with available experimental data, the deviation is less than 15 $cm^{-1}.$ The dissociation energy is calculated within 50 $cm^{-1}$ of the experimental value 29358 $cm^{-1}.$ The $A^2Δ$ - $X^2\Pi$ electric transition dipole moment function is calculated, and the high-temperature fluorescence spectra arising from $A^2Δ$ - $X^2\Pi$ transition are simulated.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.061112.081212a
Journal of Atomic and Molecular Sciences, Vol. 4 (2013), Iss. 2 : pp. 183–192
Published online: 2013-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: potential energy curve relativistic effect high-temperature fluorescence spectrum $CH$ radical.