Accurate Ab Initio Potential Energy Curve of X2Π State and High-Temperature A2Δ-X2Π 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(X2Π) 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 13CH 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 A2Δ - X2Π electric transition dipole moment function is calculated, and the high-temperature fluorescence spectra arising from A2Δ - X2Π transition are simulated.
You do not have full access to this article.
Already a Subscriber? Sign in as an individual or via your institution
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.
Author Details
Jing Guo Email
Bing Yan Email
De-Ling Zeng Email