XF3 (X=N,P,As)价层电离势的运动方程耦合团簇理论计算

唐海燕; 陈恒杰; 程新路; 周学平

doi:10.7498/aps.60.053301

摘要

采用运动方程单双取代耦合团簇理论(EOM-CCSD)对XF3(X=N,P,As)的价层垂直离势(VIP)进行了系统计算,同时对称匹配团簇组态相互作用(SAC-CI)、外价层格林函数(OVGF)以及部分三阶近似(P3)方法也被应用到目前计算.与已有的实验结果比较表明:EOM-CCSD计算的价层垂直电离势整体上与SAC-CI结果相近,而优于OVGF和P3理论结果,在整个价层上,EOM-CCSD结果与实验值总体差距约0.2 eV, 在外价层这种差距相对较小,在内

关键词:

Abstract

The equation-of-motion coupled cluster method with full inclusion of singles and doubles (EOM-CCSD) is applied to evaluate the vertical ionization potential (VIP) of XF3(X=N,P,As). At the same time, symmetry adapted cluster configuration interaction (SAC-CI), the outer valence shell Green function (OVGF) and partial third order approximation (P3) are also employed. Comparison with results of some experiments show average errors of 0.2 eV in the whole valence shell ionization region and are better than OVGF and P3 values and similar to the SAC-CI values. With the increase of basis set, the difference of the first VIP value between the EOM-CCSD and experimental becomes smaller and the different is about 0.03 eV. According to results from SAC-CI, OVGF, P3 and EOM-CCSD of NF3 and PF3, we can conclude that the first IP of AsF3 is not 12.3 eV but about 12.8 eV, the valence shell ionization potentials are 12.64,15.23,16.30,17.37,18.05 and 21.98 eV.

Keywords:

XF3(X=N /
P /
As) /
vertical ionization potential /
equation-of-motion coupled cluster method

作者及机构信息

(1)国家知识产权局专利审查协作中心,北京 100190; (2)四川大学原子与分子物理研究所,成都 610065; (3)重庆科技学院数理学院,重庆 401331

基金项目: 国家自然科学基金(批准号: 10676025)资助的课题.

Authors and contacts

(1)Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China; (2)Patent Examination Cooperation Center of SIPO, Beijing 100190, China; (3)School of Mathematics and Physics, Chongqing University of Science and Technology, Chongqing 401331, China

参考文献

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[11]	Koopmans T 1933 Physica (Amsterdam) 1 104
[12]	Pernal K, Cioslowski J 2005 Chem. Phys. Lett. 412 71
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[14]	Zhang Y F, Wang M S, Ma M Z, Ma R C 2008 J. Mol. Struc: THEOCHEM 859 7
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[24]	Bürger H, Ruland H, Demaison J, Dréan P 2000 J. Mol. Stru. 517 105
[25]	Mandirola O B De 1968 J. Mol. Stru. 1 203
[26]	Hoy A R, Stone M R, Watson J K G 1972 J. Mol. Spectro. 42 393
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[34]	Muller J, Fenderl K 1971 Chem. Ber. 104 2207
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[37]	Stanton J F, Gauss J, Harding M E, Szalay P G 2010 CFOUR Version Public
[38]	Stanton J F, Gauss J 1994 J. Chem. Phys. 101 8938
[39]	Frisch M J, Trucks G W, Schlegel H B 2005 Gaussian 03 Revision D1 ( Pittsburgh PA: Gaussian Inc. )
[40]	Hirata S, Nooijen M, Bartlett R J 2000 Chem. Phys. Lett. 326 255
[41]	Musia M, Bartlett R J 2004 Chem.Phys.Letts. 384 210
[42]	Musia M 2007 COMPUTATION IN MODERN SCIENCE AND ENGINEERING:Proceedings of the International Conference on Computational Methods in Science and Engineering USA, Salt Lake City, 2007

施引文献

[1]	Liu Y F, Liu R Q, Ding J X 2010 Chin. Phys. B 19 033301
[2]	Zhang J Y, Yang J M, Jiang S E, Li Y S, Yang G H, Ding Y N, Huang Y X, Hu X 2010 Chin. Phys. B 19 025201
[3]	Cao L, Zhang W H, Chen T X, Han Y Y, Xu F Q, Zhu J F, Yan W S, Xu Y, Wang F 2010 Acta. Phys. Sin. 59 1681 (in Chinese) [曹亮、张文华、陈铁锌、韩玉岩、徐法强、朱俊发、闫文盛、许杨、王峰 2010 59 1681]
[4]	Qiao Z M, Sun Q, Sun S T, Wang D X 2004 Acta. Chimica. Sinica. 62 433 (in Chinese) [乔志敏、孙巧、孙树涛、王殿勋 2004 化学学报 62 433]
[5]	Tong S R, Wang W G, Ma C P, Ge M F, Wang D X 2009 Sci. in. Chin. Series B 52 1932
[6]	Zhang S F, Ning C G, Huang Y R, Liu K, Deng J K 2009 Acta. Phys. Sin. 58 2382 (in Chinese) [张书峰、宁传刚、黄艳茹、刘昆、邓景康 2009 58 2382]
[7]	Liu K, Ning C G, Deng J K 2009 Phy. Rev. A 80 022716
[8]	Li G Q, Deng J K, Li B, Ren X G, Ning C G, Zhang S F, Su G L 2005 Acta. Phys. Sin. 54 4669 (in Chinese) [李桂琴、邓景康、李彬、任雪光、宁传刚、张书峰、苏国林 2005 54 4669]
[9]	Ma J, Ding L, Gu X J, Zheng H Y, Fang L, Zhang W J, Huang C Q, Wei L X, Yang B, Qi F 2006 Acta. Phys. Sin. 55 0137 (in Chinese) [马靖、丁蕾、顾学军、郑海洋、方黎、张为俊、黄超群、卫立夏、杨斌、齐飞 2006 55 0137]
[10]	Ma J, Ding L, Gu X J, Fang L, Zhang W J, Wei L X, Wang J, Yang B, Huang C Q, Qi F 2006 Acta. Phys. Sin. 55 2708 (in Chinese) [马靖、丁蕾、顾学军、方黎、张为俊、卫立夏、王晶、杨斌、黄超群、齐飞 2006 55 2708]
[11]	Koopmans T 1933 Physica (Amsterdam) 1 104
[12]	Pernal K, Cioslowski J 2005 Chem. Phys. Lett. 412 71
[13]	Zhang Y F, Wang M S, Yang C L, Ma M Z, Pang W X, Ma R C 2008 Chin. Phys. B 17 4163
[14]	Zhang Y F, Wang M S, Ma M Z, Ma R C 2008 J. Mol. Struc: THEOCHEM 859 7
[15]	Walter O, Schirmer J 1981 J. Phys. B 14 3805
[16]	Schirmer J, Cederbaum L S, Walter O 1983 Phy. Rev. A 28 1237
[17]	Cederbaum L S 1975 J.Phys.B 8 290
[18]	Ortiz J V 1996 J. Chem.Phys. 104 7599
[19]	Moghaddam M S, Dejardins S J, Bawagan A D O, Tan K H, Wang Y, Davidson E R 1995 J. Chem. Phys. 103 10537
[20]	Wei Z Z, Li B T, Pan Q J, Zhang H X 2008 Chem. J. of. Chin. University 29 611 (in Chinese) [魏子章、李步通、潘清江、张红星 2008 高等学校化学学报 29 611]
[21]	Gauss J 1998 Encyclopedia of Computational Chemistry (Chichester: Wiley)
[22]	Otake M, Matsumurs C, Morino Y 1968 J. Mol. Spectrosc. 28 316
[23]	Kawashima Y, Cox A 1977 J. Mol. Spectrosc. 65 319
[24]	Bürger H, Ruland H, Demaison J, Dréan P 2000 J. Mol. Stru. 517 105
[25]	Mandirola O B De 1968 J. Mol. Stru. 1 203
[26]	Hoy A R, Stone M R, Watson J K G 1972 J. Mol. Spectro. 42 393
[27]	Howard S T, Foreman J P, Edwards P G 1997 Can. J. Chem. 75 60
[28]	Syvin S J, Cyvin B N, Müller A 1969 J. Mol. Stru. 4 341
[29]	Jürgensen A, Cavell R G 2003 J.Elec.Spectro.Rel.Pheno. 128 245
[30]	Maiter J P, Turner D W 1972 J.Chem.Soc.Faraday. Trans 2. 68 711
[31]	Bassett P J, Lloyd D R 1972 J.Chem.Soc.Dalton. Trans 248
[32]	Nitschké F, Ertl G, Küppers J 1981 J. Chem. Phys. 74 5911
[33]	Pabst R E, Sharpe M C, Margrave J L, Franklin J L 1980 Int. J. Mass. Spectrom. Ion. Phys. 33 187
[34]	Muller J, Fenderl K 1971 Chem. Ber. 104 2207
[35]	Foresman J B, Head-Gordon M, Pople J A, Frisch M J 1992 J.Phys. Chem. 96 135
[36]	Ohno M, Niessen W V, Zakrzewski V 1992 J. Chem. Phys. 97 6953
[37]	Stanton J F, Gauss J, Harding M E, Szalay P G 2010 CFOUR Version Public
[38]	Stanton J F, Gauss J 1994 J. Chem. Phys. 101 8938
[39]	Frisch M J, Trucks G W, Schlegel H B 2005 Gaussian 03 Revision D1 ( Pittsburgh PA: Gaussian Inc. )
[40]	Hirata S, Nooijen M, Bartlett R J 2000 Chem. Phys. Lett. 326 255
[41]	Musia M, Bartlett R J 2004 Chem.Phys.Letts. 384 210
[42]	Musia M 2007 COMPUTATION IN MODERN SCIENCE AND ENGINEERING:Proceedings of the International Conference on Computational Methods in Science and Engineering USA, Salt Lake City, 2007

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