@Article{JAMS-5-4,
author = {Huang, Duo-Hui and Wan, Ming-Jie and Yang, Jun-Shen and Qi-Long, Cao and Luo, Hua-Feng and Wang, Fan-Hou},
title = {Theoretical Study on Spectroscopy and Molecular Constants of the Ground and Low-Lying Excited States of GeO Molecule},
journal = {Journal of Atomic and Molecular Sciences},
year = {2014},
volume = {5},
number = {4},
pages = {301--310},
abstract = {<p style="text-align: justify;">The potential energy curves (PECs) of $X¹Σ^+,$ $a&#39;³Σ^+,$ $a³\Pi,$ $A¹\Pi$ states for GeO
molecule are calculated by the multireference configuration interaction method (MRCI)
and MRCI with the Davidson&#39;s corrections (MRCI+Q) with aug-cc-pVTZ basis set. All
these states involved dissociate into the same dissociation channel $Ge(³P)+O(³P).$ For
the four states, the spectroscopic parameters $(R_e, D_e, ω_e, B_e, ω_e\chi_e$ and $T_e)$ have been
obtained, which shows that our results are in very good agreement with the experimental
value and other theoretical data at MRCI+Q level. The dipole moments of
these states are also obtained. In addition, based on the accurate results of spectroscopic
constants at MRCI+Q level, the first 30 vibrational states are determined for the
four low-lying electronic states when $J=0.$ The vibrational levels $G(v)$ and inertial rotation
constants Bv at MRCI+Q level are calculated when $J=0,$ the results of $X¹Σ^+$ and $A¹\Pi$ states are in concordance with the available other theoretical values and experimental
work. The dissociation limits, dissociation energies, electronic configurations
at equilibrium internuclear distance for $a&#39;³Σ^+,$ $a³\Pi$ states also are predicted for the first
time.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.062114.082814a},
url = {https://global-sci.com/article/74314/theoretical-study-on-spectroscopy-and-molecular-constants-of-the-ground-and-low-lying-excited-states-of-geo-molecule}
}