Accurate calculations on the 22 electronic states and 54 spin-orbit states of the O2 molecule: Potential energy curves, spectroscopic parameters and spin-orbit coupling

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2014.01.003 ◽

2014 ◽

Vol 124 ◽

pp. 216-229 ◽

Author(s):

Hui Liu ◽

Deheng Shi ◽

Jinfeng Sun ◽

Zunlue Zhu ◽

Zhang Shulin

Keyword(s):

Potential Energy ◽

Electronic States ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters

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Accurate calculations on the 12 electronic states and 23 Ω states of the SiBr+ cation: potential energy curves, spectroscopic parameters and spin-orbit coupling

The European Physical Journal D ◽

10.1140/epjd/e2014-40411-6 ◽

2014 ◽

Vol 68 (5) ◽

Author(s):

De-Heng Shi ◽

Qionglan Liu ◽

Wei Yu ◽

Jinfeng Sun ◽

Zunlue Zhu

Keyword(s):

Potential Energy ◽

Electronic States ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters

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Accurate calculations of the 18 Λ-S states and 50 Ω states of PO+ cation: potential energy curves and spectroscopic parameters including the spin-orbit coupling effect

The European Physical Journal D ◽

10.1140/epjd/e2014-50221-5 ◽

2014 ◽

Vol 68 (10) ◽

Author(s):

Zunlue Zhu ◽

Chuncai Cheng ◽

Shuai Wang ◽

Deheng Shi

Keyword(s):

Potential Energy ◽

Coupling Effect ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters ◽

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Accurate calculations on 12 Λ–S and 28Ω states of BN+ cation: Potential energy curves, spectroscopic parameters and spin–orbit coupling

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2013.11.098 ◽

2014 ◽

Vol 122 ◽

pp. 571-581 ◽

Author(s):

Deheng Shi ◽

Qionglan Liu ◽

Jinfeng Sun ◽

Zunlue Zhu

Keyword(s):

Potential Energy ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters

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Theoretical calculations on 12 Λ-S and 23 Ω states of CBr+ cation in the gas phase: Potential energy curves, spectroscopic parameters and spin–orbit coupling

Journal of Quantitative Spectroscopy and Radiative Transfer ◽

10.1016/j.jqsrt.2013.09.016 ◽

2014 ◽

Vol 133 ◽

pp. 526-537 ◽

Author(s):

Deheng Shi ◽

Xianghong Niu ◽

Jinfeng Sun ◽

Zunlue Zhu

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Theoretical Calculations ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters

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Potential Energy Curves, Spectroscopic Parameters, and Spin–Orbit Coupling: A Theoretical Study on 24 Λ-S and 54 Ω States of C2+ Cation

The Journal of Physical Chemistry A ◽

10.1021/jp312670v ◽

2013 ◽

Vol 117 (9) ◽

pp. 2020-2034 ◽

Author(s):

Deheng Shi ◽

Xianghong Niu ◽

Jinfeng Sun ◽

Zunlue Zhu

Keyword(s):

Potential Energy ◽

Theoretical Study ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters

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Potential energy curves and spectroscopic parameters of the 24 Λ-S states and 54 Ω states of the F2 + cation including the spin-orbit coupling effect*

The European Physical Journal D ◽

10.1140/epjd/e2016-70388-9 ◽

2016 ◽

Vol 70 (11) ◽

Author(s):

Hui Liu ◽

Deheng Shi ◽

Jinfeng Sun ◽

Zunlue Zhu

Keyword(s):

Potential Energy ◽

Coupling Effect ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters ◽

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Accurate theoretical study on 18 Λ-S and 50 Ω states of CS in the gas phase: Potential energy curves, spectroscopic parameters, and spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.4813794 ◽

2013 ◽

Vol 139 (4) ◽

pp. 044306 ◽

Author(s):

Deheng Shi ◽

Xianghong Niu ◽

Jinfeng Sun ◽

Zunlue Zhu

Keyword(s):

Potential Energy ◽

Gas Phase ◽

Theoretical Study ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters

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Calculations of 21 Λ-S and 42 Ω states of BC molecule: Potential energy curves, spectroscopic parameters and spin-orbit coupling effect

Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy ◽

10.1016/j.saa.2015.10.006 ◽

2016 ◽

Vol 153 ◽

pp. 722-734 ◽

Author(s):

Wei Xing ◽

Deheng Shi ◽

Jinfeng Sun ◽

Zunlue Zhu

Keyword(s):

Potential Energy ◽

Coupling Effect ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

Spectroscopic Parameters

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M + Ng potential energy curves including spin-orbit coupling for M = K, Rb, Cs and Ng = He, Ne, Ar

The Journal of Chemical Physics ◽

10.1063/1.3696377 ◽

2012 ◽

Vol 136 (12) ◽

pp. 124315 ◽

Author(s):

L Blank ◽

David E. Weeks ◽

Gary S. Kedziora

Keyword(s):

Potential Energy ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spin Orbit Coupling ◽

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Potential energy curves, spectroscopic constants and spin-orbit coupling: A theoretical study on twelve triplet Λ-S states of Ge2 molecule

The European Physical Journal D ◽

10.1140/epjd/e2013-30569-8 ◽

2013 ◽

Vol 67 (2) ◽

Author(s):

Hui Liu ◽

Deheng Shi ◽

Jinfeng Sun ◽

Zunlue Zhu

Keyword(s):

Potential Energy ◽

Theoretical Study ◽

Orbit Coupling ◽

Potential Energy Curves ◽

Spectroscopic Constants ◽

Spin Orbit Coupling ◽

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