Volume 5, Issue 2
CASPT2 Study on the Low-Lying Electronic States of $m$-$C_6H_4F^+_2$ Ion

Shu-Yuan Yu & Cheng-Gen Zhang

J. At. Mol. Sci., 5 (2014), pp. 171-177.

Published online: 2014-05

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  • Abstract

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 $T'_v$ 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.

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@Article{JAMS-5-171, 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 = {

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 $T'_v$ 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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.090213.112213a}, url = {http://global-sci.org/intro/article_detail/jams/8322.html} }
TY - JOUR T1 - CASPT2 Study on the Low-Lying Electronic States of $m$-$C_6H_4F^+_2$ Ion AU - Yu , Shu-Yuan AU - Zhang , Cheng-Gen JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 171 EP - 177 PY - 2014 DA - 2014/05 SN - 5 DO - http://doi.org/10.4208/jams.090213.112213a UR - https://global-sci.org/intro/article_detail/jams/8322.html KW - CASPT2, electronic states, excitation energies, geometries. AB -

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 $T'_v$ 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.

Yu , Shu-Yuan and Zhang , Cheng-Gen. (2014). CASPT2 Study on the Low-Lying Electronic States of $m$-$C_6H_4F^+_2$ Ion. Journal of Atomic and Molecular Sciences. 5 (2). 171-177. doi:10.4208/jams.090213.112213a
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