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Items: 1 to 20 of 180

1.

An ab initio study of the ground and low-lying excited states of KBe with the effect of inner-shell electrons.

Xiao KL, Yang CL, Wang MS, Ma XG, Liu WW.

J Chem Phys. 2013 Aug 21;139(7):074305. doi: 10.1063/1.4818452.

PMID:
23968090
2.

Ab initio study on the ground and low-lying states of BAlk (Alk = Li, Na, K) molecules.

Xiao KL, Yang CL, Wang MS, Ma XG, Liu WW.

J Phys Chem A. 2014 Oct 2;118(39):9148-56. doi: 10.1021/jp502773d. Epub 2014 Apr 28.

PMID:
24749701
3.

Analytical potential energy functions and spectroscopic properties for the ground and low-lying excited states of KRb.

Chen K, Yang CL, Wang MS, Ma XG, Liu WW.

Spectrochim Acta A Mol Biomol Spectrosc. 2012 Dec;99:57-61. doi: 10.1016/j.saa.2012.08.088. Epub 2012 Sep 8.

PMID:
23041922
4.

Analytic functions for potential energy curves, dipole moments, and transition dipole moments of LiRb molecule.

You Y, Yang CL, Wang MS, Ma XG, Liu WW, Wang LZ.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 Jan 15;153:488-95. doi: 10.1016/j.saa.2015.09.004. Epub 2015 Sep 8.

PMID:
26397035
5.

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
6.

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
7.

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
8.

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
9.

Ab initio MRSDCI study on the low-lying electronic states of the lithium chloride molecule (LiCl).

Kurosaki Y, Yokoyama K.

J Chem Phys. 2012 Aug 14;137(6):064305. doi: 10.1063/1.4742059. Erratum in: J Chem Phys. 2012 Nov 7;137(17):179901.

PMID:
22897271
10.

Ab initio studies on the spin-forbidden cooling transitions of the LiRb molecule.

You Y, Yang CL, Zhang QQ, Wang MS, Ma XG, Liu WW.

Phys Chem Chem Phys. 2016 Jul 20;18(29):19838-46. doi: 10.1039/c6cp01618a.

PMID:
27388722
11.

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
12.

Ab initio potential energy curves for the ground and low lying excited states of NH(-) and the effect of (2)Σ(±) states on Λ-doubling of the ground state X(2)Π.

Srivastava S, Sathyamurthy N.

J Phys Chem A. 2013 Sep 12;117(36):8623-31. doi: 10.1021/jp4027628. Epub 2013 Jul 16.

PMID:
23763244
13.

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
14.

Ab initio MRCI+Q calculations on the low-lying excited states of the MgBr radical including spin-orbit coupling.

Wu DL, Tan B, Wen YF, Zeng XF, Xie AD, Yan B.

Spectrochim Acta A Mol Biomol Spectrosc. 2016 May 15;161:101-8. doi: 10.1016/j.saa.2016.02.027. Epub 2016 Mar 3.

PMID:
26963731
15.

Theoretical investigation of electronic states and spectroscopic properties of tellurium selenide molecule employing relativistic effective core potentials.

Chattopadhyaya S, Nath A, Das KK.

Spectrochim Acta A Mol Biomol Spectrosc. 2014 Apr 24;124:618-28. doi: 10.1016/j.saa.2014.01.032. Epub 2014 Jan 21.

PMID:
24509540
16.
17.

Ab initio study of the low lying electronic states of ZnF and ZnF-.

Hayashi S, Léonard C, Chambaud G.

J Chem Phys. 2008 Jul 28;129(4):044313. doi: 10.1063/1.2960585.

PMID:
18681652
18.

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
19.

The low-lying electronic states and optical schemes for the laser cooling of the BH+ and BH- ions.

Zhang QQ, Yang CL, Wang MS, Ma XG, Liu WW.

Spectrochim Acta A Mol Biomol Spectrosc. 2017 Jul 5;182:130-135. doi: 10.1016/j.saa.2017.04.006. Epub 2017 Apr 9.

PMID:
28431311
20.

A theoretical study of the excited states of CrH: potential energies, transition moments, and lifetimes.

Ghigo G, Roos BO, Stancil PC, Weck PF.

J Chem Phys. 2004 Nov 1;121(17):8194-200.

PMID:
15511138

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