二阶多参考态微扰理论计算电子亲和势

doi:10.3866/PKU.WHXB201508201

Abstract

Abstract:

Electron affinities of F, Cl, OH, SH, CN, CH₂, and NH₂ have been computed with the second order multireference perturbation theory. The effects of basis set and size of the complete active space on accuracy of electron affinity have also been investigated. The results are compared with calculations performed with CASSCF, CASPT2, CCSD, CCSD(T), B3LYP, X3LYP, M06, HCTH, TPSS, B97D3, mPW2PLYP, and B2PLYP. The overall performance of the second order multireference perturbation theory is best at the level of basis sets used in this study.

Key words: Electron affinity, Multireference perturbation theory, Basis set, Complete active space

Zhi-Hui. FAN,Fei-Wu. CHEN. Computation of Electron Affinities with the Second Order Multireference Perturbation Theory[J]. Acta Phys. -Chim. Sin. 2015, 31(11), 2064-2076. doi: 10.3866/PKU.WHXB201508201

References

1	Chen, F. W. Computaional Method in Quantum Chemistry; Science Press: Beijing, 2008; pp 70-72.
1	陈飞武.量子化学中的计算方法.北京:科学出版社, 2008: 70-72.
2	Feng X. J. ; Li Q. S. Acta Phys. -Chim. Sin 2004, 20, 1172.
2	封学军; 李前树. 物理化学学报, 2004, 20, 1172.
3	Huang J. G. ; Shi T. Q. ; Luo Q. Y. Acta Chim. Sin 2004, 62, 236.
3	黄俭根; 施踏青; 罗秋艳. 化学学报, 2004, 62, 236.
4	Li H. X. ; Tang H. A. ; Yang S. ; Xiao T. Acta Phys. -Chim. Sin 2007, 23, 1781.
4	李会学; 唐惠安; 杨声; 萧泰. 物理化学学报, 2007, 23, 1781.
5	Ding X. L. ; Wu J. M. ; Xu X. ; Chem. J. Chin. Univ 2008, 29, 396.
5	丁秀丽; 吴剑鸣; 徐昕. 高等学校化学学报, 2008, 29, 396.
6	Peach M. J. G. ; Proft F. D. ; Tozer D. J. J. Phys. Chem. Lett 2010, 1, 2826.
7	Li W. W. ; Hou R. B. ; Sun Y. L. Acta Phys. -Chim. Sin 2010, 26, 2772.
7	李伟伟; 侯若冰; 孙彦丽. 物理化学学报, 2010, 26, 2772.
8	Borgoo A. ; Tozer D. J. J. Phys. Chem. A 2012, 116, 5497.
9	Wei M. J. ; Jia D. Q. ; Chen F. W. Acta Phys. -Chim. Sin 2013, 29, 1441.
9	韦美菊; 贾德强; 陈飞武. 物理化学学报, 2013, 29, 1441.
10	Fu R. ; Lu T. ; Chen F. W. Acta Phys. -Chim. Sin 2014, 30, 628.
10	付蓉; 卢天; 陈飞武. 物理化学学报, 2014, 30, 628.
11	Cave R. J. ; Davidson E. R. J. Chem. Phys 1988, 88, 5770.
12	Andersson K. ; Malmqvist P. A. ; Roos B. O. J. Chem. Phys 1992, 96, 1218.
13	Hirao K. Chem. Phys. Lett 1992, 190, 374.
14	Hirao K. Chem. Phys. Lett 1992, 196, 397.
15	Kozlowski P. W. ; Davidson E. R. J. Chem. Phys 1994, 100, 3672.
16	Kozlowski P. W. ; Davidson E. R. Chem. Phys. Lett 1994, 226, 440.
17	Hoffmann M. R. J. Phys. Chem 1996, 100, 6125.
18	Mahapatra U. S. ; Datta B. ; Mukherjee D. J. Phys. Chem . A 1999, 103, 1822.
19	Khait Y. G. ; Song J. ; Hoffmann M. R. J. Chem. Phys 2002, 117, 4133.
20	Wang Y. B. ; Gang Z. T. ; Su K. H. ; Wen Z. Y. Scientia Sinica Chimica 2000, 30, 543.
20	王育彬; 甘正汀; 苏克和; 文振翼. 中国科学:化学, 2000, 30, 543.
21	Angeli C. ; Cimiraglia R. ; Evangelisti S. ; Leininger T. ; Malrieu J. P. J. Chem. Phys 2001, 114, 10252.
22	Angeli C. ; Bories B. ; Cavallini A. ; Cimiraglia R. J. Chem. Phys 2006, 124, 054108.
23	Chen F. ; Davidson E. R. ; Iwata S. Int. J. Quantum Chem 2002, 86, 256.
24	Rolik Z. ; Szabados Á . ; Surján P. R. J. Chem. Phys 2003, 119, 1922.
25	Szabados A. ; Rolik Z. ; Tó th G. ; Surján P. R. J. Chem. Phys 2005, 122, 114104.
26	Chen F. Sci. China-Chem 2007, 50, 483.
27	Chen F. W. Acta Phys. -Chim. Sin 2007, 23, 1360.
27	陈飞武. 物理化学学报, 2007, 23, 1360.
28	Fink R. F. Chem. Phys 2009, 356, 39.
29	Chen Z. ; Song J. ; Shaik S. ; Hiberty P. C. ; Wu W. J. Phys. Chem. A 2009, 113 1156, 0
30	Chen F. J. Chem. Theory Comput 2009, 5, 931.
31	Chen F. ; Wei M. ; Liu W. Sci. China-Chem 2011, 54, 446.
32	Kobayashi M. ; Szabados Á . ; Nakai H. ; Surján P. R. J. Chem. Theory Comput 2010, 6, 2024.
33	Mao S. ; Cheng L. ; Liu W. ; Mukherjee D. J. Chem. Phys 2012, 136, 024105.
34	Mao S. ; Cheng L. ; Liu W. ; Mukherjee D. J. Chem. Phys 2012, 136, 024106.
35	Chen Z. ; Hoffmann M. R. J. Chem. Phys 2012, 137, 014108.
36	Lei Y. ; Wang Y. ; Han H. ; Song Q. ; Suo B. ; Wen Z. J. Chem. Phys 2012, 137, 144102.
37	Xu E. ; Li S. J. Chem. Phys 2013, 139, 174111.
38	Chen F. ; Fan Z. J. Comput. Chem 2014, 135, 121.
39	Liu W. ; Hoffmann M. R. Theor. Chem. Acc 2014, 133, 1481.
40	Chen Z. ; Chen X. ; Ying F. ; Gu J. ; Zhang H. ; Wu W. J. Chem. Phys 2014, 141, 134118.
41	Roos B. ; Taylor P. ; Siebahn P. Chem. Phys 1980, 48, 157.
42	Cizek J. Adv. Chem. Phys 1969, 14, 35.
43	Purvis G. D. ; Bartlett R. J. J. Chem. Phys 1982, 76, 1910.
44	Scuseria G. E. ; Janssen C. L. ; Schaefer H. F. III. J. Chem. Phys 1988, 89, 7382.
45	Scuseria G. E. ; Schaefer ; H. F. III. J. Chem. Phys 1989, 90, 3700.
46	Pople J. A. ; Head-Gordon M. ; Raghavachari K. J. Chem. Phys 1987, 87, 5968.
47	Becke A. D. Phys. Rev. A 1988, 38, 3098.
48	Beck A. D. J. Chem. Phys 1993, 98, 5648.
49	Lee C. ; Yang W. ; Parr R. G. Phys. Rev. B 1998, 37, 785.
50	Xu X. ; Goddard ; W. A. III. Proc. Natl. Acad. Sci. U. S. A 2014, 101 (2673)
51	Zhao Y. ; Truhlar D. G. Theor. Chem. Acc 2008, 120, 215.
52	Hamprecht F. A. ; Cohen A. J. ; Tozer D. J. ; Handy N. C. J. Chem. Phys 1998, 109, 6264.
53	Tao J. ; Perdew J. ; Staroverov V. ; Scuseria G. Phys. Rev. Lett 2003, 91, 146401.
54	Grimme S. ; Ehrlich S. ; Goerigk L. J. Comp. Chem 2006, 27, 1787.
55	Grimme S. J. Chem. Phys 2006, 124, 034108.
56	Schwabe T. ; Grimme S. Phys. Chem. Chem. Phys 2006, 8, 4398.
57	Dunning T. H. J. Chem. Phys 1989, 90, 1007.
58	Woon D. E. ; Dunning T. H. J. Chem. Phys 1993, 98, 1358.
59	Schmidt M. W. ; Baldridge K. K. ; Boatz J. A. ; Elbert S. T. ; Gordon M. S. ; Jensen J. H. ; Koseki S. ; Natsunaga N. ; Nguyen K. A. ; Su S. J. ; Windus T. L. ; Dupuis M. ; Montgomery J. A. J. Comput. Chem 1993, 14, 1347.
60	Frisch M. J. ; Trucks G. W. ; Schlegel H. B. Gaussian 09W RevisionD..01; Gaussian Inc.: Pittsburgh, PA, 2009.
61	Werner, H. J.; Knowles, P. J.; Lindh, R.; MAnby, F. R.; Schü tz, M. et al. Molpro, 2009.1 , a Package of ab initio Programs; See http://www.molpro.net.
62	Adamowicz L. ; Bartlett R. J. Chem. Phys 1986, 84, 6837.
63	Pople J. A. ; Head-Gordon M. ; Fox D. J. ; Raghavachari K. ; Curtiss L. A. J. Chem. Phys 1989, 90, 5622.
64	Blondel C. ; Cacciani P. ; Delsart C. ; Trainham R. Phys. Rev. A 1989, 40, 3698.
65	Curtiss L. A. ; Raghavachari K. ; Trucks G. W. ; Trucks G. W. ; Pople J. A. J. Chem. Phys 1991, 94, 7221.
66	Gill P. M. W. ; Johnson B. G. ; Pople J. A. ; Frisch M. J. Chem. Phys. Lett 1992, 197, 499.
67	Yeager D. L. ; Nichols J. A. ; Golab J. T. J. Chem. Phys 1992, 97, 8441.
68	Ortiz J. V. Chem. Phys. Lett 1998, 296, 494.
69	Jana D. ; Datta D. ; Mukherjee D. Chem. Phys 2006, 329, 290.
70	Yoshida T. ; Mizushima Y. ; Iguchi K. J. Chem. Phys 1988, 89, 5815.
71	Hotop H. ; Lineberger W. C. J. Phys. Chem. Ref. Data 1975, 4, 539.
72	Huber K. P. ; Herzberg G. Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules New York: Van Nostrand Reinhold, 1979.
73	Schulz P. A. ; Mead R. D. ; Jones P. L. ; Linebergert W. C. J. Chem. Phys 1982, 77, 1153.
74	Proft F. D. ; Geerlings P. J. Chem. Phys 1997, 106, 3270.
75	Frenking G. ; Koch W. J. Chem. Phys 1986, 84, 3224.
76	Steiner B. J. Chem. Phys 1968, 49, 5097.
77	Berkowitz J. ; Chupka W. A. ; Walter T. A. J. Chem. Phys 1969, 50, 1497.
78	Noro T. ; Yoshimine M. J. Chem. Phys 1989, 91, 3012.
79	Leopold D. G. ; Murray K. K. ; Stevens-Miller A. E. ; Lineberge W. C. J. Chem. Phys 1985, 83, 4849.
80	Feller D. ; McMurchie L. E. ; Borden W. T. ; Davidson E. R. J. Chem. Phys 1982, 77, 6134.
81	Wickham-Jones C. T. ; Ervin K. M. ; Ellison G. B. ; Lineberge W. C. J. Chem. Phys 1989, 91, 2762.
82	Merchan M. ; Roos B. O. Chem. Phys. Lett 1991, 184, 346.

[1]	László VON SZENTPÁLY. Multiply Charged Anions, Maximum Charge Acceptance, and Higher Electron Affinities of Molecules, Superatoms, and Clusters [J]. Acta Phys. -Chim. Sin., 2018, 34(6): 675-682.
[2]	Jing-Si CAO,Fei-Wu CHEN. Fitting and Extrapolation of Configuration Interaction Energies in Complete Active Space [J]. Acta Phys. -Chim. Sin., 2017, 33(6): 1130-1139.
[3]	Shu HU,Bao-Dong GAI,Zhan-Li CAO,Jing-Wei GUO,Fan WANG. Experimental and Theoretical Evaluation of the Absorption Coefficients of Excimer Pairs of Sodium with Noble Gases and Alkanes [J]. Acta Phys. -Chim. Sin., 2016, 32(4): 848-854.
[4]	CAO Guo-Jin, ZHENG Wei-Jun. Structures, Stabilities and Physicochemical Properties of Nucleobase Tautomers [J]. Acta Phys. -Chim. Sin., 2013, 29(10): 2135-2147.
[5]	LI Song, CHEN Shan-Jun, ZHU De-Sheng, WEI Jian-Jun. Structure and Potential Energy Function of ClF^- Molecular Ion [J]. Acta Phys. -Chim. Sin., 2013, 29(04): 737-744.
[6]	HOU Ruo-Bing, SUN Yan-Li, WANG Bei-Bei. One-Electron Redox Characteristics of One-Hydroxyl Radical Adducts of A-T Base Pairs [J]. Acta Phys. -Chim. Sin., 2012, 28(01): 73-77.
[7]	SUN Tao, WANG Yi-Bo. Calculation of the Binding Energies of Different Types of Hydrogen Bonds Using GGA Density Functional and Its Long-Range, Empirical Dispersion Correction Methods [J]. Acta Phys. -Chim. Sin., 2011, 27(11): 2553-2558.
[8]	HU Qiong, WANG Guo-Ying, OU Jia-Ming, WANG Rui-Li. Effect ofWater Ligation on the Redox Potential and Infrared Spectra of Chlorophyll-a [J]. Acta Phys. -Chim. Sin., 2010, 26(11): 3035-3040.
[9]	TANG Dian-Yong, HUANG Xue-Na, ZOU Ting, JIN Cheng, HU Jian-Ping, FU Qin-Chao. Geometric Structures and Electronic Properties of Small Gold-Palladium Binary Clusters [J]. Acta Phys. -Chim. Sin., 2010, 26(02): 453-460.
[10]	LI Hui-Xue; WANG Xiao-Feng; DONG Xiao-Ning; YUAN Kun; ZHU Yuan-Cheng; XIAO Tai. Structures and Properties of Nicotinic Acid Dimer [J]. Acta Phys. -Chim. Sin., 2009, 25(01): 161-168.
[11]	CHEN Fei-Wu. Numerical Study on the Size Consistency of the Multireference Perturbation Theory [J]. Acta Phys. -Chim. Sin., 2007, 23(09): 1360-1364.
[12]	Feng Xue-Jun;Li Qian-Shu. Theoretical Studies on Perfluoroadamantane and Its Radicals [J]. Acta Phys. -Chim. Sin., 2004, 20(09): 1172-1174.
[13]	Wang Jun;Guo Ying-Chun;Yang Xiao-Hua;Wu Sheng-Hai;Liu Yu-Yan;Chen Yang-Qin. Quantum Chemical Calculation of the Excited State Potential Energy Surface of H₂O^＋ Using the CASSCF Method [J]. Acta Phys. -Chim. Sin., 2004, 20(08): 877-881.
[14]	Wang Chao-Cun, Ha Cheng-Yong, Yao Si-De. One-electron Reduction Potentials of Tea Polyphenolic Compounds [J]. Acta Phys. -Chim. Sin., 1998, 14(11): 1020-1024.
[15]	Zheng Kang-cheng, Rao Huo-Feng, He Feng, Xu Zhi-Tao, Liu Han-Qin. Ab initio Calculations of 1,2-Bidentate Thiolato Complexes of Fe,Co and Ni [J]. Acta Phys. -Chim. Sin., 1998, 14(04): 299-304.

Computation of Electron Affinities with the Second Order Multireference Perturbation Theory

RichHTML

PDF

Like

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Metrics

Recommended 0