TY - JOUR
T1 - Rotation-Vibration Spectra for Ground State of NaH and Its Isotopes with Explicitly Multireference Configuration Interaction Method
AU - Liu , Xiao-ting
AU - Liang , Gui-ying
AU - Zhang , Xiao-mei
AU - Yan , Bing
JO - Journal of Atomic and Molecular Sciences
VL - 3
SP - 125
EP - 134
PY - 2016
DA - 2016/07
SN - 7
DO - http://doi.org/10.4208/jams.022116.041216a
UR - https://global-sci.org/intro/article_detail/jams/8141.html
KW - MRCI-F12, NaH, rotational-vibration constants.
AB - <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>