Volume 4, Issue 2
Accurate Ab Initio Potential Energy Curve of $X^2\Pi$ State and High-Temperature $A^2Δ$-$ X^2\Pi$ Fluorescence Spectra for CH Radical

Jing Guo, Bing Yan & De-Ling Zeng

J. At. Mol. Sci., 4 (2013), pp. 183-192.

Published online: 2013-04

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  • 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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COPYRIGHT: © Global Science Press

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gjing@jlu.edu.cn (Jing Guo)

yanbing@jlu.edu.cn (Bing Yan)

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@Article{JAMS-4-183, author = {Guo , JingYan , Bing and Zeng , De-Ling}, title = {Accurate Ab Initio Potential Energy Curve of $X^2\Pi$ State and High-Temperature $A^2Δ$-$ X^2\Pi$ Fluorescence Spectra for CH Radical}, journal = {Journal of Atomic and Molecular Sciences}, year = {2013}, volume = {4}, number = {2}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.061112.081212a}, url = {http://global-sci.org/intro/article_detail/jams/8247.html} }
TY - JOUR T1 - Accurate Ab Initio Potential Energy Curve of $X^2\Pi$ State and High-Temperature $A^2Δ$-$ X^2\Pi$ Fluorescence Spectra for CH Radical AU - Guo , Jing AU - Yan , Bing AU - Zeng , De-Ling JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 183 EP - 192 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.061112.081212a UR - https://global-sci.org/intro/article_detail/jams/8247.html KW - potential energy curve, relativistic effect, high-temperature fluorescence spectrum, $CH$ radical. AB -

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.

Jing Guo, Bing Yan & De-Ling Zeng. (2020). Accurate Ab Initio Potential Energy Curve of $X^2\Pi$ State and High-Temperature $A^2Δ$-$ X^2\Pi$ Fluorescence Spectra for CH Radical. Journal of Atomic and Molecular Sciences. 4 (2). 183-192. doi:10.4208/jams.061112.081212a
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