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