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Items: 1 to 20 of 707

1.

Accurate calculations on 9 Λ-S and 28 Ω states of NSe radical in the gas phase: potential energy curves, spectroscopic parameters and spin-orbit couplings.

Shi D, Li P, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 3;117:109-19. doi: 10.1016/j.saa.2013.07.093. Epub 2013 Aug 8.

PMID:
23988526
2.

Spin-orbit coupling splitting in the X(2)Π, A(2)Δ, B(2)Σ(-), C(2)Σ(+), D(2)Σ(+), F(2)Π and a(4)Σ(-) Λ-S states of SiH radical.

Shi D, Li P, Zhu Z, Sun J.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Nov;115:259-68. doi: 10.1016/j.saa.2013.06.038. Epub 2013 Jun 19.

PMID:
23838053
3.

Extensive calculations on 12 Λ-S and 27 Ω states of PCl+ cation including spin-orbit coupling.

Niu X, Shi D, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Jan 24;118:1075-85. doi: 10.1016/j.saa.2013.09.145. Epub 2013 Oct 8.

PMID:
24161871
4.

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

Shi D, Liu Q, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Mar 25;122:571-81. doi: 10.1016/j.saa.2013.11.098. Epub 2013 Nov 26.

PMID:
24334021
5.

Accurate ab initio study on the A2Π, 1(4)Σ+, 1(4)Π, 2(4)Π and 1(6)Σ+ electronic states of AlO radical including spin-orbit coupling.

Liu H, Shi D, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 Jan 15;101:400-9. doi: 10.1016/j.saa.2012.09.087. Epub 2012 Oct 5.

PMID:
23143209
6.

MRCI study on electronic spectrum of 13 electronic states of SiP molecule.

Shi D, Xing W, Liu H, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Nov;97:536-45. doi: 10.1016/j.saa.2012.06.031. Epub 2012 Jun 30.

PMID:
22842348
7.

Potential energy curves, spectroscopic parameters, and spin-orbit coupling: a theoretical study on 24 Λ-S and 54 Ω states of C2(+) cation.

Shi D, Niu X, Sun J, Zhu Z.

J Phys Chem A. 2013 Mar 7;117(9):2020-34. doi: 10.1021/jp312670v. Epub 2013 Feb 22.

PMID:
23391347
8.

Electronic spectrum of 17 electronic states of BN molecule: a theoretical study.

Shi D, Xing W, Liu H, Sun J, Zhu Z, Liu Y.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Jul;93:367-78. doi: 10.1016/j.saa.2012.03.029. Epub 2012 Mar 20.

PMID:
22495220
9.

Theoretical study on ten Λ-S states of Si2(-) anion: potential energy curves, spectroscopy and spin-orbit couplings.

Liu H, Shi D, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2013 May;108:295-306. doi: 10.1016/j.saa.2013.01.095. Epub 2013 Feb 15.

PMID:
23501942
10.
11.

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

Xing W, Shi D, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 15;153:722-34. doi: 10.1016/j.saa.2015.10.006. Epub 2015 Oct 9.

PMID:
26476070
12.

Accurate calculations of spectroscopic properties for the 13 Λ-S states and the 23 Ω states of BO radical including the spin-orbit coupling effect.

Zhu Z, Yu W, Wang S, Sun J, Shi D.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Oct 15;131:42-54. doi: 10.1016/j.saa.2014.04.023. Epub 2014 Apr 18.

PMID:
24820321
13.

Accurate spectroscopic calculations of the 17 Λ-S and 59 Ω states of the AsP molecule including the spin-orbit coupling effect.

Shi D, Liu Q, Wang S, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 Jan 25;135:736-46. doi: 10.1016/j.saa.2014.07.065. Epub 2014 Aug 1.

PMID:
25145917
14.

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.

Liu H, Shi D, Sun J, Zhu Z, Shulin Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:216-29. doi: 10.1016/j.saa.2014.01.003. Epub 2014 Jan 10.

PMID:
24486866
15.

MRCI study on the spectroscopic parameters and molecular constants of the X1Σ+, a3Σ+, A1Π and C1Σ- electronic states of the SiO molecule.

Shi D, Li W, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Feb 15;87:96-105. doi: 10.1016/j.saa.2011.11.017. Epub 2011 Nov 25.

PMID:
22169566
16.

Accurate spectroscopic calculations of the 14Λ-S and 30Ω states of BF+ cation including the spin-orbit coupling effect.

Zhu W, Shi D, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jan 15;171:478-486. doi: 10.1016/j.saa.2016.08.020. Epub 2016 Aug 16.

PMID:
27588956
17.

Accurate spectroscopic calculations of 21 electronic states of ClO radical including transition properties.

Wang X, Shi D, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Aug 5;165:90-8. doi: 10.1016/j.saa.2016.04.007. Epub 2016 Apr 9.

PMID:
27111157
18.

Ab initio study on the low-lying excited states of gas-phase PH(+) cation including spin-orbit coupling.

Li X, Zhang X, Yan B.

Spectrochim Acta A Mol Biomol Spectrosc. 2015 May 5;142:1-7. doi: 10.1016/j.saa.2015.01.070. Epub 2015 Feb 7.

PMID:
25688687
19.

Accurate spectroscopic calculations of the 22 Λ-S states and 60Ω states of the PS+ cation.

Liu H, Shi D, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2017 May 5;178:55-65. doi: 10.1016/j.saa.2017.01.045. Epub 2017 Jan 28.

PMID:
28161659
20.

Accurate multireference configuration interaction calculations of the 24 Λ-S states and 60 Ω states of the BO(+) cation.

Liu H, Shi D, Sun J, Zhu Z.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Nov 5;168:148-58. doi: 10.1016/j.saa.2016.05.047. Epub 2016 Jun 1.

PMID:
27289351

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