@Article{JAMS-5-2,
author = {Yu, Shu-Yuan and Zhang, Cheng-Gen},
title = {CASPT2 Study on the Low-Lying Electronic States of $m$-$C_6H_4F^+_2$  Ion},
journal = {Journal of Atomic and Molecular Sciences},
year = {2014},
volume = {5},
number = {2},
pages = {171--177},
abstract = {<p style="text-align: justify;">Electronic states of the $m$-$C_6H_4F^+_2$ ion were studied by using the CASPT2
and CASSCF methods in conjunction with a contracted atomic natural orbital (ANOL)
basis set. For the five lowest-lying states, geometries and adiabatic excitation energies $(T_0)$ were calculated at the CASPT2 level. The CASPT2 $T_0$ values and CASPT2 $T&#39;_v$ values are in reasonable agreement with the available experimental data. The assignments
of the $B,$ $C,$ and $D$ states of the $m$-$C_6H_4F^+_2$ ion were difficult since the three
states are closely lying. Based on the CASPT2 $T_0$ calculations, the $X,$ $A,$ $B,$ $C,$ and $D$ states of the $m$-$C_6H_4F^+_2$ ion were assigned to $1^2A_2,$ $1^2B_1,$ $2^2B_1,$ $1^2A_1,$ and $1^2B_2,$ respectively,
which supports the suggested assignment of the lowest excited state to $^2B_1$ by
Tsuchiya et al. based on their experiments.</p>},
issn = {2079-7346},
doi = {https://doi.org/10.4208/jams.090213.112213a},
url = {https://global-sci.com/article/74302/caspt2-study-on-the-low-lying-electronic-states-of-m-c-6h-4f-2-ion}
}