|
|
Theoretical study of spin-forbidden cooling transitions of indium hydride using ab initio methods |
Yun-Guang Zhang(张云光), Hua Zhang(张华), Ge Dou(窦戈) |
School of Science, Xi'an University of Posts and Telecommunications, Xi'an 710121, China |
|
|
Abstract The feasibility of spin-forbidden cooling of the InH molecule is investigated based on ab initio quantum chemistry calculations. The potential energy curves for the X1Σ0++, a3Π0-, a3Π0+, a3Π1, a3Π2, A1Π1, 13Σ0-+, and 13Σ1+ states of InH are obtained based on multi-reference configuration interaction plus the Davidson corrections method. The calculated spectroscopic constants are in good agreement with the available experimental data. In addition, the influences of the active space and spin-orbit coupling effects on the potential energy curves and spectroscopic constants are also studied. For Re of a3Π0-, a3Π0+, a3Π1, and a3Π2 states, the error from large active space is small. The potential energy curve of the A1Π1 state is not smooth for small active space. The spin-orbit coupling effects have great influences on the potential well depth and equilibrium internuclear distance of the A1Π state. The Franck-Condon factors and radiative lifetimes are obtained on the basis of the transition dipole moments of the a3Π0+→X1Σ0++,a3Π1→X1Σ0++,and A1Π1→X1Σ0++ transitions. Our calculation indicates that the a3Π1(v'=0)→X1Σ0++(v=0) transition provides a highly diagonally distributed Franck– Condon factor and a short radiative lifetime for the a3Π1 state, which can ensure rapid and efficient laser cooling of InH. The proposed laser drives a3Π0+→X1Σ0++ transitions by using three wavelengths.
|
Received: 07 May 2017
Revised: 05 June 2017
Accepted manuscript online:
|
PACS:
|
31.15.A-
|
(Ab initio calculations)
|
|
37.10.Mn
|
(Slowing and cooling of molecules)
|
|
87.80.Cc
|
(Optical trapping)
|
|
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 11104217 and 11402199) and the Program for New Scientific and Technological Star of Shaanxi Province, China (Grant No. 2012KJXX-39). |
Corresponding Authors:
Yun-Guang Zhang
E-mail: zygsr2010@163.com
|
Cite this article:
Yun-Guang Zhang(张云光), Hua Zhang(张华), Ge Dou(窦戈) Theoretical study of spin-forbidden cooling transitions of indium hydride using ab initio methods 2017 Chin. Phys. B 26 093101
|
[1] |
Shuman E S, Barry J F and DeMille D 2010 Nature 467 820
|
[2] |
Hellwege K H and Hellwege A M 1974 Molecular Constants from Microwave, Molecular Beam, and Electron Spin Resonance Spectroscopy (Berlin: Springer-Verlag)
|
[3] |
Kobayashi J, Aikawa K, Oasa K and Inouye S 2014 Phys. Rev. A 89 021401
|
[4] |
Molony P K, Gregory P D, Ji Z H, Lu B, Koppinger M P, Le Sueur C R, Blackley C L, Hutson J M and Cornish S L 2014 Phys. Rev. Lett. 113 255301
|
[5] |
DeMille D 2002 Phys. Rev. Lett. 88 067901
|
[6] |
Ospelkaus S, Ni K K, Wang D, Miranda M H G de, Neyenhuis B, Quemener G, Julienne P S, Bohn J L, Jin D S and Ye J 2010 Science 327 853
|
[7] |
Krems R V 2008 Phys. Chem. Chem. Phys. 10 4079
|
[8] |
Flambaum V V and Kozlov M G 2007 Phys. Rev. Lett. 99 150801
|
[9] |
Hudson J J, Kara D M, Smallman I J, Sauer B E, Tarbutt M R and Hinds E A 2011 Nature 473 493
|
[10] |
Isaev T A, Hoekstra S and Berger R 2010 Phys. Rev. A 82 052521
|
[11] |
Santos L, Shlyapnikov G V, Zoller P and Lewenstein M 2000 Phys. Rev. Lett. 85 1791
|
[12] |
Baranov M A, Dalmonte M, Pupillo G and Zoller P 2012 Chem. Rev. 112 5012
|
[13] |
Hummon M T, Yeo M, Stuhl B K, Collopy A L, Xia Y and Ye J 2013 Phys. Rev. Lett. 110 143001
|
[14] |
Zhelyazkova V, Cournol A, Wall T E, Matsushima A, Hudson J J, Hinds E A, Tarbutt M R and Sauer B E 2014 Phys. Rev. A 89 053416
|
[15] |
Hendricks R J, Holland D A, Truppe S, Sauer B E and Tarbutt M R 2014 Frontiers in Physics 2 51
|
[16] |
Tarallo M G, Iwata G Z and Zelevinsky T 2016 Phys. Rev. A 93 032509
|
[17] |
Wan M J, Shao J X, Gao Y F, Huang D H, Yang J S, Cao Q L, Jin C G and Wang F H 2015 J. Chem. Phys. 143 024302
|
[18] |
Wan M J, Huang D H, Shao J X, Yu Y, Li S and Li Y Y 2015 J. Chem. Phys. 143 164312
|
[19] |
Wan M J, Shao J X, Huang D H, Jin C G, Yu Y and Wang F H 2015 Phys. Chem. Chem. Phys. 17 26731
|
[20] |
Lane I C 2012 Phys. Chem. Chem. Phys. 14 15078
|
[21] |
Kang S Y, Gao Y F, Kuang F G, Gao T, Du J G and Jiang G 2015 Phys. Rev. A 91 042511
|
[22] |
You Y, Yang C L, Wang M S, Ma X G and Liu W W 2015 Phys. Rev. A 92 032502
|
[23] |
Gao Y F and Gao T 2014 Phys. Rev. A 90 052506
|
[24] |
Wells N and Lane I C 2011 Phys. Chem. Chem. Phys. 13 19018
|
[25] |
Yang R, Gao Y F, Tang B and Gao T 2015 Phys. Chem. Chem. Phys. 17 1900
|
[26] |
You Y, Yang C L, Zhang Q Q, Wang M S, Ma X G and Liu W W 2016 Phys. Chem. Chem. Phys. 18 19838
|
[27] |
Grundstrom B 1938 Nature 141 555
|
[28] |
Grundstrom B 1939 Z. Phys. 113 721
|
[29] |
Garton W R S 1951 Proc. Phys. Soc., London, Sect. A 64 509
|
[30] |
Neuhaus H 1958 Z. Phys. 150 4
|
[31] |
Neuhaus H 1958 Z. Phys. 152 402
|
[32] |
Ginter M L 1963 J. Mol. Spectrosc. 11 301
|
[33] |
Ginter M L 1966 J. Mol. Spectrosc. 20 240
|
[34] |
Ginter M L 1965 J. Chem. Phys. 42 3222
|
[35] |
Ogilvie J F 1992 Chem. Phys. Lett. 191 592
|
[36] |
Rajamanickam N, Murali T, Sakthivel T, Gomez M F and Gonzalez J J L 1993 Collect. Czech. Chem. Commun. 58 1491
|
[37] |
Zou W l, Lin M R, Yang X Z and Zhang B Z 2003 Phys. Chem. Chem. Phys. 5 1106
|
[38] |
Shayesteh A and Ghazizadeh E 2016 J. Mole. Spec. 330 72
|
[39] |
Werner H J, Knowles P J, Lindh R, Knizia G, Manby F R and Schütz M 2010 MOLPRO, version 2010.1, a package of ab initio programs, see http://www.molpro.net
|
[40] |
Laughoff S R and Davidson E R 1974 Int. J. Quantum Chem. 8 61
|
[41] |
Knowles P J and Werner H J 1988 Chem. Phys. Lett. 145 514
|
[42] |
Werner H J and Knowles P J 1988 J. Chem. Phys. 89 5803
|
[43] |
Werner H J and Knowles P J 1985 J. Chem. Phys. 82 5053
|
[44] |
Knowles P J and Werner H J 1985 Chem. Phys. Lett. 115 259
|
[45] |
Douglas N and Kroll N M 1974 Ann. Phys. 82 89
|
[46] |
Hess B A 1986 Phys. Rev. A 33 3742
|
[47] |
Le Roy R J 2015 “LEVEL 8.2: A computer program for solving the radial Schrodinger equation for bound and quasibound levels,” Chemical Physics Research Report CP-668 (University of Waterloo)
|
[48] |
Huber K P and Herzberg G 1979 Molecular Spectra and Molecular Structure IV. Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company Inc.)
|
No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|