@Article{JAMS-7-3,
author = {Xiao-ting, Liu and Liang, Gui-ying and Zhang, Xiao-mei and Yan, Bing},
title = {Rotation-Vibration Spectra for Ground State of NaH and Its Isotopes with Explicitly Multireference Configuration Interaction Method},
journal = {Journal of Atomic and Molecular Sciences},
year = {2016},
volume = {7},
number = {3},
pages = {125--134},
abstract = {<p style="text-align: justify;">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$cm^{-1}.$</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.022116.041216a},
url = {https://global-sci.com/article/74242/rotation-vibration-spectra-for-ground-state-of-nah-and-its-isotopes-with-explicitly-multireference-configuration-interaction-method}
}