Volume 6, Issue 3
Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling

Siyuan Liu & Hongsheng Zhai

J. At. Mol. Sci., 6 (2015), pp. 197-205.

Published online: 2015-06

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  • Abstract

The internally contracted multi-reference configuration interaction method (MRCI) with Davidson modification and the Douglas-Kroll scalar relativistic correction is used to calculate $BSe^+$ ion at the level of aug-cc-PVQZ basis set. The calculated electronic states, including four triple and two quintuple $Λ$-$S$ states, are correlated to the dissociation limit of $B^+(^1S_g)+Se(^3P_g)$ and $B(^2P_u)+Se+(^4S_u).$ The states of $^3\Pi$(II) and $^3Σ^-$(II) from the dissociation limit of $Se^+(^4S_u)+B(^2P_u)$ both have double well and spectroscopic properties are studied. Various curve crossing are revealed, which could lead to the predissociation of the $X^3\Pi$ and $^5\Pi$ states and the possible predissociation pathway are analyzed. Spin-orbit coupling interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian operator, which causes the entire six $Λ$-$S$ states to split into 21 Ω states. This is the first time spin-orbit coupling calculation of $BSe^+.$ The potential energy curves of the $Λ$-$S$ and Ω electronic states are depicted with the aid of the avoided crossing rule between electronic states of the same symmetry. Then the spectroscopic constants of bound $Λ$-$S$ and Ω states were obtained, which have never been observed in experiment.

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COPYRIGHT: © Global Science Press

  • Email address

hszhai@htu.cn (Hongsheng Zhai)

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@Article{JAMS-6-197, author = {Liu , Siyuan and Zhai , Hongsheng}, title = {Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {3}, pages = {197--205}, abstract = {

The internally contracted multi-reference configuration interaction method (MRCI) with Davidson modification and the Douglas-Kroll scalar relativistic correction is used to calculate $BSe^+$ ion at the level of aug-cc-PVQZ basis set. The calculated electronic states, including four triple and two quintuple $Λ$-$S$ states, are correlated to the dissociation limit of $B^+(^1S_g)+Se(^3P_g)$ and $B(^2P_u)+Se+(^4S_u).$ The states of $^3\Pi$(II) and $^3Σ^-$(II) from the dissociation limit of $Se^+(^4S_u)+B(^2P_u)$ both have double well and spectroscopic properties are studied. Various curve crossing are revealed, which could lead to the predissociation of the $X^3\Pi$ and $^5\Pi$ states and the possible predissociation pathway are analyzed. Spin-orbit coupling interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian operator, which causes the entire six $Λ$-$S$ states to split into 21 Ω states. This is the first time spin-orbit coupling calculation of $BSe^+.$ The potential energy curves of the $Λ$-$S$ and Ω electronic states are depicted with the aid of the avoided crossing rule between electronic states of the same symmetry. Then the spectroscopic constants of bound $Λ$-$S$ and Ω states were obtained, which have never been observed in experiment.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.070515.081115a}, url = {http://global-sci.org/intro/article_detail/jams/8248.html} }
TY - JOUR T1 - Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling AU - Liu , Siyuan AU - Zhai , Hongsheng JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 197 EP - 205 PY - 2015 DA - 2015/06 SN - 6 DO - http://doi.org/10.4208/jams.070515.081115a UR - https://global-sci.org/intro/article_detail/jams/8248.html KW - Potential energy curve, Spin-orbit coupling effect (SOC), Spectroscopic constants. AB -

The internally contracted multi-reference configuration interaction method (MRCI) with Davidson modification and the Douglas-Kroll scalar relativistic correction is used to calculate $BSe^+$ ion at the level of aug-cc-PVQZ basis set. The calculated electronic states, including four triple and two quintuple $Λ$-$S$ states, are correlated to the dissociation limit of $B^+(^1S_g)+Se(^3P_g)$ and $B(^2P_u)+Se+(^4S_u).$ The states of $^3\Pi$(II) and $^3Σ^-$(II) from the dissociation limit of $Se^+(^4S_u)+B(^2P_u)$ both have double well and spectroscopic properties are studied. Various curve crossing are revealed, which could lead to the predissociation of the $X^3\Pi$ and $^5\Pi$ states and the possible predissociation pathway are analyzed. Spin-orbit coupling interaction is taken into account via the state interaction approach with the full Breit-Pauli Hamiltonian operator, which causes the entire six $Λ$-$S$ states to split into 21 Ω states. This is the first time spin-orbit coupling calculation of $BSe^+.$ The potential energy curves of the $Λ$-$S$ and Ω electronic states are depicted with the aid of the avoided crossing rule between electronic states of the same symmetry. Then the spectroscopic constants of bound $Λ$-$S$ and Ω states were obtained, which have never been observed in experiment.

Siyuan Liu & Hongsheng Zhai. (2019). Ab Initio Calculation on the Low-Lying Excited States of BSe(+) Cation Including Spin-Orbit Coupling. Journal of Atomic and Molecular Sciences. 6 (3). 197-205. doi:10.4208/jams.070515.081115a
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