Rotation-Vibration Spectra for Ground State of NaH and Its Isotopes with Explicitly Multireference Configuration Interaction Method
Year: 2016
Author: Xiao-ting Liu, Gui-ying Liang, Xiao-mei Zhang, Bing Yan
Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 3 : pp. 125–134
Abstract
High-level ab initio calculations utilizing explicitly correlated multi-reference configuration interaction method (MRCI-F12), considering Davidson modification(Q), core-valence correlation correction(CV) and scalar relativistic correction(SR), were performed to compute the Born-Oppenheimer potential energy curve (PEC) of the ground state $X^1Σ^+$ of NaH. On the base of the PEC, we obtained vibrational and rotational energy levels information of the ground state $X^1Σ^+.$ The vibrational and rotational spectroscopic constants of $X^1Σ^+$ were compared with the available experimental values. We also report rotation-vibration spectra of the ground state for the isotopes of NaH, NaD and NaT molecules. The equilibrium internuclear distances $R_e$ and dissociation energies $D_e$ were calculated to be 1.8865 Å and 15823.29$cm^{-1}$ for the ground state $X^1Σ^+$ of NaH, which are in good agreement with the experimental results of 1.8859 Å and 15815 ± 5$cm^{-1}.$
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.022116.041216a
Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 3 : pp. 125–134
Published online: 2016-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 10
Keywords: MRCI-F12 NaH rotational-vibration constants.
Author Details
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