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

[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]

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]

[1]	高峰, 张红, 张常哲, 赵文丽, 孟庆田. SiH⁺(X¹Σ⁺)的势能曲线、光谱常数、振转能级和自旋-轨道耦合理论研究. , 2021, 70(15): 153301. doi: 10.7498/aps.70.20210450
[2]	魏长立, 廖浩, 罗太盛, 任银拴, 闫冰. Na₂⁺离子较低电子态势能曲线和光谱常数的理论研究. , 2018, 67(24): 243101. doi: 10.7498/aps.67.20181690
[3]	王杰敏, 王希娟, 陶亚萍. 75As32S+和75As34S+离子的光谱常数与分子常数. , 2015, 64(24): 243101. doi: 10.7498/aps.64.243101
[4]	朱遵略, 郎建华, 乔浩. AsCl自由基的基态及激发态的势能函数与光谱常数的研究. , 2013, 62(11): 113103. doi: 10.7498/aps.62.113103
[5]	邢伟, 刘慧, 施德恒, 孙金锋, 朱遵略. MRCI+Q理论研究SiSe分子X1Σ+和A1Π电子态的光谱常数和分子常数. , 2013, 62(4): 043101. doi: 10.7498/aps.62.043101
[6]	朱遵略, 郎建华, 乔浩. SF分子基态及低激发态势能函数与光谱常数的研究. , 2013, 62(16): 163103. doi: 10.7498/aps.62.163103
[7]	李松, 韩立波, 陈善俊, 段传喜. SN-分子离子的势能函数和光谱常数研究. , 2013, 62(11): 113102. doi: 10.7498/aps.62.113102
[8]	刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略. AlC分子 X4∑-和B4∑-电子态的光谱性质. , 2013, 62(11): 113101. doi: 10.7498/aps.62.113101
[9]	邢伟, 刘慧, 施德恒, 孙金锋, 朱遵略. SO+离子b4∑-态光谱常数和分子常数研究. , 2012, 61(24): 243102. doi: 10.7498/aps.61.243102
[10]	徐国亮, 谢会香, 袁伟, 张现周, 刘玉芳. SiN分子外电场情况下的发光特性. , 2012, 61(4): 043104. doi: 10.7498/aps.61.043104
[11]	王鑫华, 王建辉, 庞磊, 陈晓娟, 袁婷婷, 罗卫军, 刘新宇. GaN MMIC中SiN介质MIM电容的可靠性. , 2012, 61(17): 177302. doi: 10.7498/aps.61.177302
[12]	刘慧, 邢伟, 施德恒, 孙金锋, 朱遵略. 理论研究B2分子X3g-和A3u态的光谱性质. , 2012, 61(20): 203101. doi: 10.7498/aps.61.203101
[13]	施德恒, 牛相宏, 孙金锋, 朱遵略. BF自由基X1+和a3态光谱常数和分子常数研究. , 2012, 61(9): 093105. doi: 10.7498/aps.61.093105
[14]	王杰敏, 孙金锋. 采用多参考组态相互作用方法研究AsN( X1 + )自由基的光谱常数与分子常数. , 2011, 60(12): 123103. doi: 10.7498/aps.60.123103
[15]	刘慧, 邢伟, 施德恒, 朱遵略, 孙金锋. 用MRCI方法研究CS+同位素离子X2Σ+和A2Π态的光谱常数与分子常数. , 2011, 60(4): 043102. doi: 10.7498/aps.60.043102
[16]	魏洪源, 熊晓玲, 刘国平, 罗顺忠. TiO基态 (X 3 Δr) 的势能函数与光谱常数. , 2011, 60(6): 063401. doi: 10.7498/aps.60.063401
[17]	刘慧, 施德恒, 孙金锋, 朱遵略. MRCI方法研究CSe(X1Σ+)自由基的光谱常数和分子常数. , 2011, 60(6): 063101. doi: 10.7498/aps.60.063101
[18]	钱琪, 杨传路, 高峰, 张晓燕. 多参考组态相互作用方法计算研究XOn(X=S, Cl；n=0,±1)的解析势能函数和光谱常数. , 2007, 56(8): 4420-4427. doi: 10.7498/aps.56.4420
[19]	陈　洪, 梅　花, 沈彭年, 姜焕清. 重夸克偶素质量谱的相对论夸克模型研究（已撤稿）. , 2005, 54(3): 1136-1141. doi: 10.7498/aps.54.1136
[20]	刘玉孝, 赵振华, 王永强, 陈玉红. 氦原子和类氦离子基态能量的变分计算及相对论修正. , 2005, 54(6): 2620-2624. doi: 10.7498/aps.54.2620

计量

文章访问数: 5972
PDF下载量: 432
被引次数: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

搜索

留言板