SiN自由基X2+, A2和B2+ 电子态的光谱常数研究

王杰敏; 冯恒强; 孙金锋; 施德恒; 李文涛; 朱遵略

doi:10.7498/aps.62.013105

摘要

采用内收缩多参考组态相互作用(MRCI)方法, 结合价态范围内的最大相关一致基aug-cc-pV6Z, 计算了SiN自由基X2+, A2 和B2+电子态的势能曲线. 采用Davidson修正来避免由于MRCI方法本身的大小一致性缺陷产生的误差. 为了提高计算精度, 进一步考虑了相对论修正和核价相关修正对势能曲线的影响. 本文的相对论修正是利用二阶Douglas-Kroll 哈密顿近似在cc-pV5Z基组水平进行的; 同时核价相关修正是在cc-pCV5Z基组水平进行的. 对这些势能曲线进行拟合, 得到各种水平下三个电子态的光谱常数(Te, Re, e, exe, e和Be), 并详细分析了Davidson修正、相对论修正和核价相关修正对光谱常数的影响. 与其他理论结果和实验数据进行比较, 可知本文的结果更精确、更完整.

关键词:

Abstract

The potential energy curves (PECs) of X2+, A2 and B2+ low-lying electronic states of SiN radical are investigated using the highly accurate valence internally contracted multireference configuration interaction (MRCI) approach combining the full valence complete active space self-consistent field method. In the present calculations, the basis sets used are correlation-consistent basis sets, aug-cc-pV6Z. The PECs determined by the MRCI calculations are corrected for size-extensivity errors by means of the Davidson modification (MRCI +Q). To obtain more reliable results, effects of the core-valence correlation and relativistic correction on the PECs are taken into account. The core-valence correlation correction is carried out with the cc-pCV5Z basis set The way to consider the relativistic correction is to use the second-order Douglas-Kroll Hamiltonian approximation, and the correction is performed at the level of cc-pV5Z basis set. With these PECs, the spectroscopic parameters are determined. A comparison with the experimental data shows that the present spectroscopic parameters are more accurate than the previous calculations.

Keywords:

作者及机构信息

1.
洛阳师范学院物理与电子信息学院, 洛阳 471022;

2.
河南师范大学物理与信息工程学院, 新乡 453007

基金项目: 国家自然科学基金(批准号: 41074124)、河南省高校科技创新人才支持计划(批准号: 2010HASTIT022)、河南省科技厅基础研究项目(批准号: 122300410331)和河南省教育厅自然科学研究计划(批准号: 12A140009)资助的课题.

Authors and contacts

1.
College of Physics and Electronic Information, Luoyang Normal College, Luoyang 471022, China;

2.
College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 41074124), the Program for Science and Technology Innovation Talents in Universities of Henan Province, China (Grant No. 2010HASTIT022) and the Program for Science and Technology of Henan, China (Grant Nos. 122300410331, 12A140009).

参考文献

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[3]	Saito S, Endo Y, Hirota E 1983 J. Chem. Phys. 78 6447
[4]	Jevons W 1913 Proc. R. Soc. A 89 187
[5]	Jenč F 1968 Spectroc. Acta 24 259
[6]	Linton C 1975 J. Mol. Spectrosc. 55 108
[7]	Foster S C 1984 J. Mol. Spectrosc. 106 369
[8]	Yamada C, Hirota E 1985 J. Chem. Phys. 82 2547
[9]	Yamada C, Hirota E 1988 J. Chem. Phys. 88 46
[10]	Foster S C 1989 J. Mol. Spectrosc. 137 430
[11]	Naulin C, Costes M, Moudden Z, Ghanem N, Dorthe G 1993 Chem. Phys. Lett. 202 452
[12]	Ito H, Suzuki K, Kondow T, Kuchitsu K 1993 Chem. Phys. Lett. 208 328
[13]	Reddy R R, Ahammed Y N, Gopal K R, Azeem P A, Rao T V R 2000 J. Quant. Spectrosc. Ra. 66 501
[14]	Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol.4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
[15]	Bruna P J, Dohmann H, Peyerimhoff S D 1984 Can. J. Phys. 62 1508
[16]	Mller-Plathe F, Laaksonen L 1989 Chem. Phys. Lett. 160 175
[17]	Chong D P 1994 Chem. Phys. Lett. 220 102
[18]	Cai Z L, Martin J M L, François J P, Gijbels R 1996 Chem. Phys. Lett. 252 398
[19]	Cai Z L, Martin J M L, François J P 1998 J. Mol. Spectrosc. 188 27
[20]	Kalcher J 2002 Phys. Chem. Chem. Phys. 4 3311
[21]	Kerkinesa I S K, Mavridisb A 2005 J. Chem. Phys. 123 124301
[22]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[23]	Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[24]	Mourik T V, Wilson A K, Dunning T H 1999 Mol. Phys. 96 529
[25]	Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 MOLPRO, version 2008.1, a package of ab initio programs
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[27]	Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[28]	Sun J F, Wang J M, Shi D H 2011 Comput. Theor. Chem. 964 1
[29]	Wang J M, Sun J F 2011 Acta Phys. Sin. 60 123103 (in Chinese) [王杰敏, 孙金锋 2011 60 123103]

施引文献

[1]	Elhanine M, Hanoune B, Guelachvili G, Amiot C 1992 J. Phys. II France 2 931
[2]	Li P, Fan W Y 2003 Chem. Phys. Lett. 367 645
[3]	Saito S, Endo Y, Hirota E 1983 J. Chem. Phys. 78 6447
[4]	Jevons W 1913 Proc. R. Soc. A 89 187
[5]	Jenč F 1968 Spectroc. Acta 24 259
[6]	Linton C 1975 J. Mol. Spectrosc. 55 108
[7]	Foster S C 1984 J. Mol. Spectrosc. 106 369
[8]	Yamada C, Hirota E 1985 J. Chem. Phys. 82 2547
[9]	Yamada C, Hirota E 1988 J. Chem. Phys. 88 46
[10]	Foster S C 1989 J. Mol. Spectrosc. 137 430
[11]	Naulin C, Costes M, Moudden Z, Ghanem N, Dorthe G 1993 Chem. Phys. Lett. 202 452
[12]	Ito H, Suzuki K, Kondow T, Kuchitsu K 1993 Chem. Phys. Lett. 208 328
[13]	Reddy R R, Ahammed Y N, Gopal K R, Azeem P A, Rao T V R 2000 J. Quant. Spectrosc. Ra. 66 501
[14]	Huber K P, Herzberg G 1979 Molecular Spectra and Molecular Structure (Vol.4) Constants of Diatomic Molecules (New York: Van Nostrand Reinhold Company)
[15]	Bruna P J, Dohmann H, Peyerimhoff S D 1984 Can. J. Phys. 62 1508
[16]	Mller-Plathe F, Laaksonen L 1989 Chem. Phys. Lett. 160 175
[17]	Chong D P 1994 Chem. Phys. Lett. 220 102
[18]	Cai Z L, Martin J M L, François J P, Gijbels R 1996 Chem. Phys. Lett. 252 398
[19]	Cai Z L, Martin J M L, François J P 1998 J. Mol. Spectrosc. 188 27
[20]	Kalcher J 2002 Phys. Chem. Chem. Phys. 4 3311
[21]	Kerkinesa I S K, Mavridisb A 2005 J. Chem. Phys. 123 124301
[22]	Werner H J, Knowles P J 1988 J. Chem. Phys. 89 5803
[23]	Woon D E, Dunning T H 1993 J. Chem. Phys. 98 1358
[24]	Mourik T V, Wilson A K, Dunning T H 1999 Mol. Phys. 96 529
[25]	Werner H J, Knowles P J, Lindh R, Manby F R, Schtz M, Celani P, Korona T, Mitrushenkov A, Rauhut G, Adler T B, Amos R D, Bernhardsson A, Berning A, Cooper D L, Deegan M J O, Dobbyn A J, Eckert F, Goll E, Hampel C, Hetzer G, Hrenar T, Knizia G, Köppl C, Liu Y, Lloyd A W, Mata R A, May A J, McNicholas S J, Meyer W, Mura M E, Nicklass A, Palmieri P, Pflger K, Pitzer R, Reiher M, Schumann U, Stoll H, Stone A J, Tarroni R, Thorsteinsson T, Wang M, Wolf A 2008 MOLPRO, version 2008.1, a package of ab initio programs
[26]	Krogh J W, Lindh R, Malmqvist P Å, Roos B O, Veryazov V, Widmark P O 2009 User Manual, Molcas Version 7.4, Lund University
[27]	Wang J M, Sun J F, Shi D H 2010 Chin. Phys. B 19 113404
[28]	Sun J F, Wang J M, Shi D H 2011 Comput. Theor. Chem. 964 1
[29]	Wang J M, Sun J F 2011 Acta Phys. Sin. 60 123103 (in Chinese) [王杰敏, 孙金锋 2011 60 123103]

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