Accurate calculation of electron affinity for S3

doi:10.1088/1674-1056/28/1/013203

中国物理B ›› 2019, Vol. 28 ›› Issue (1): 13203-013203.doi: 10.1088/1674-1056/28/1/013203

• SPECIAL TOPIC—Recent advances in thermoelectric materials and devices • 上一篇下一篇

Accurate calculation of electron affinity for S₃

Xue Yang(杨雪), Haifeng Xu(徐海峰), Bing Yan(闫冰)

1 College of Science, Jilin Institute of Chemical Technology, Jilin 132022, China;
2 Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

收稿日期:2018-10-15 修回日期:2018-11-06 出版日期:2019-01-05 发布日期:2019-01-05
通讯作者: Bing Yan E-mail:yanbing@jlu.edu.cn
基金资助:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11874179, 11447194,11574114, and 11874177) and the Natural Science Foundation of Jilin Province, China (Grant No. 20180101289JC).

Accurate calculation of electron affinity for S₃

Xue Yang(杨雪)^1,2, Haifeng Xu(徐海峰)², Bing Yan(闫冰)²

1 College of Science, Jilin Institute of Chemical Technology, Jilin 132022, China;
2 Jilin Provincial Key Laboratory of Applied Atomic and Molecular Spectroscopy, Institute of Atomic and Molecular Physics, Jilin University, Changchun 130012, China

Received:2018-10-15 Revised:2018-11-06 Online:2019-01-05 Published:2019-01-05
Contact: Bing Yan E-mail:yanbing@jlu.edu.cn
Supported by:
Project supported by the National Natural Science Foundation of China (Grant Nos. 11874179, 11447194,11574114, and 11874177) and the Natural Science Foundation of Jilin Province, China (Grant No. 20180101289JC).

摘要/Abstract

摘要：

The accurate equilibrium structures of S₃ and S₃^- are determined by the coupled-cluster method with single, double excitation and perturbative triple excitation (CCSD(T)) with basis sets of aug-cc-pV(n+d)Z (n=T, Q, 5, or 6), complete basis set extrapolation functions with two-parameters and three-parameters, together with considering the contributions due to the core-valence electron correlation, scalar relativistic effects, spin-orbit coupling, and zero-point vibrational corrections. Our calculations show that both the neutral S₃ and anion S₃^- have open forms with C_2v symmetry. On the basis of the stable geometries, the adiabatic electron affinity of S₃ is determined to be 19041(11) cm^-1, which is in excellent agreement with the experimental data (19059(7) cm^-1). The dependence of geometries and electron affinity on the computation level and physical corrections is discussed. The present computational results are helpful to the experimental molecular spectroscopy and bonding of S₃.

关键词: S₃, molecular geometry, adiabatic electron affinity, coupled-cluster method with single, double excitation and perturbative triple excitation (CCSD(T))

Abstract:

Key words: S₃, molecular geometry, adiabatic electron affinity, coupled-cluster method with single, double excitation and perturbative triple excitation (CCSD(T))

中图分类号: (Ionization potentials, electron affinities)

32.10.Hq

33.15.-e (Properties of molecules) 31.15.A- (Ab initio calculations) 31.15.vq (Electron correlation calculations for polyatomic molecules)

杨雪, 徐海峰, 闫冰. Accurate calculation of electron affinity for S₃[J]. 中国物理B, 2019, 28(1): 13203-013203.

Xue Yang(杨雪), Haifeng Xu(徐海峰), Bing Yan(闫冰). Accurate calculation of electron affinity for S₃[J]. Chin. Phys. B, 2019, 28(1): 13203-013203.

参考文献 38

[1]	Miliordos E and Xantheas S S 2014 J. Am. Chem. Soc. 136 2808 doi: 10.1021/ja410726u
[2]	Steudel R and Steudel Y 2007 Eur. J. Inorg. Chem. 2007 4385 doi: 10.1002/ejic.200700399
[3]	Hunsicker S, Jones R O and Gantefor G 1995 J. Chem. Phys. 102 5917 doi: 10.1063/1.469326
[4]	McCarthy M C, Thorwirth S, Gottlieb C A and Thaddeus P 2004 J. Am. Chem. Soc. 126 4096 doi: 10.1021/ja049645f
[5]	Jin Y Y, Maroulis G, Kuang X Y, Ding L P, Lu C, Wang J J, Lv J, Zhang C Z and Ju M 2015 Phys. Chem. Chem. Phys. 17 13590 doi: 10.1039/C5CP00728C
[6]	Greenwood N N and Earnshaw A 1984 Chemistry of the Elements (London: Pergamon) pp. 12-15
[7]	Pokrovski G S and Dubrovinsky L S 2011 Science 331 1052 doi: 10.1126/science.1199911
[8]	Manning C E 2011 Science 331 1018 doi: 10.1126/science.1202468
[9]	Hark R R and Clark R J H 2010 AIP Conf. Proc. 1267 315
[10]	Nimlos M R and Ellison G B 1986 J. Phys. Chem. 90 2574 doi: 10.1021/j100403a007
[11]	Handschuh H, Gantefor G and Eberhardt W 1995 Rev. Sci. Instrum. 66 3838 doi: 10.1063/1.1145446
[12]	Kim J B, Hock C, Yacovitch T I and Neumark D M 2013 J. Phys. Chem. A 117 8126 doi: 10.1021/jp401083u
[13]	Koch W, Natterer J and Heinemann C 1995 J. Chem. Phys. 102 6159 doi: 10.1063/1.469350
[14]	Knowles P J, Hampel C and Werner H J 2000 J. Chem. Phys. 112 3106 doi: 10.1063/1.480886
[15]	Zeng H and Zhao J 2012 Chin. Phys. B 21 078202 doi: 10.1088/1674-1056/21/7/078202
[16]	Werner H J, et al. 2010 MOLPRO version 2010.1 A package of ab initio programs (http://www.molpro.net)
[17]	Woon D E and Dunning Jr T H 1993 J. Chem. Phys. 98 1358 doi: 10.1063/1.464303
[18]	Wilson A K and Dunning Jr T H 2003 J. Chem. Phys. 119 11712 doi: 10.1063/1.1624591
[19]	Liu Q X, Liang M, Miao Q, Zhang J J, Sun E P and Ren T Q 2018 Chin. Phys. Lett. 35 013101 doi: 10.1088/0256-307X/35/1/013101
[20]	Peterson K A and Dunning Jr T H 2002 J. Chem. Phys. 117 10548 doi: 10.1063/1.1520138
[21]	Peterson K A, Woon D E and Dunning Jr T H 1994 J. Chem. Phys. 100 7410 doi: 10.1063/1.466884
[22]	Helgaker T, Klopper W, Koch H and Noga J 1997 J. Chem. Phys. 106 9639 doi: 10.1063/1.473863
[23]	Feller D, Peterson K A and Crawford T D 2006 J. Chem. Phys. 124 054107 doi: 10.1063/1.2137323
[24]	Dixon D A, Jong W A D, Peterson K A and McMahon T B 2005 J. Phys. Chem. A 109 4073 doi: 10.1021/jp044561e
[25]	Feller D and Peterson K A 2007 J. Chem. Phys. 126 114105 doi: 10.1063/1.2464112
[26]	Jones R O 1986 J. Chem. Phys. 84 318 doi: 10.1063/1.450140
[27]	Rice J E, Amos R D, Handy N C, Lee T J and Schaefer H F 1986 J. Chem. Phys. 85 963 doi: 10.1063/1.451253
[28]	Baird N C 1984 J. Comput. Chem. 5 35 doi: 10.1002/jcc.540050106
[29]	Jug K and Iffert R 1989 J. Mol. Struct. (Theochem) 186 347
[30]	Hohl D, Jones R O, Car R and Parrinello M 1988 J. Chem. Phys. 89 6823 doi: 10.1063/1.455356
[31]	Zakrzewski V G and Niessen W V 1994 Theor. Chim. Acta 88 75 doi: 10.1007/BF01113735
[32]	Thorwirth S, McCarthy M C, Gottlieb C A, Thaddeus P, Gupta H and Stanton J F 2005 J. Chem. Phys. 123 054326 doi: 10.1063/1.1942495
[33]	Pan Y, Luo Z H, Chang Y C, Lau K C and Ng C Y 2017 J. Phys. Chem. A 121 669 doi: 10.1021/acs.jpca.6b09491
[34]	Peterson K A, Lyons J R and Francisco J S 2006 J. Chem. Phys. 125 084314 doi: 10.1063/1.2222367
[35]	Basch H 1989 Chem. Phys. Lett. 157 129 doi: 10.1016/0009-2614(89)87221-5
[36]	Kendall R A, Dunning T H and Harrison R J 1992 J. Chem. Phys. 96 6796 doi: 10.1063/1.462569
[37]	Han H L, Zhang X Z and Shi T Y 2007 Chin. Phys. Lett. 24 3392 doi: 10.1088/0256-307X/24/12/029
[38]	Noro T, Yoshimine M, Sekiya M and Sasaki F 1991 Phys. Rev. Lett. 66 1157 doi: 10.1103/PhysRevLett.66.1157

Accurate calculation of electron affinity for S₃

Accurate calculation of electron affinity for S₃

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