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

Computation of Electron Affinities with the Second Order Multireference Perturbation Theory

FAN Zhi-Hui ,
CHEN Fei-Wu ^,

1.
Department of Chemistry and Chemical Engineering, School of Chemistry and Biological Engineering, University of Science and Technology Beijing; Beijing Key Laboratory for Science and Application of Functional Molecular and Crystalline Materials, Beijing 100083, P. R. China

Corresponding author: CHEN Fei-Wu,
Received Date: 1 June 2015
Available Online: 12 August 2015
Fund Project: 国家自然科学基金(21173020, 21473008)资助项目 (21173020, 21473008)

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.
- Electron affinity,
- Multireference perturbation theory,
- Basis set,
- Complete active space
1. [1]
  (1) Chen, F. W. Computaional Method in Quantum Chemistry; Science Press: Beijing, 2008; pp 70-72. [陈飞武. 量子化学中的计算方法. 北京: 科学出版社, 2008: 70-72.]
2. [2]
  (2) Feng, X. J.; Li, Q. S. Acta Phys. -Chim. Sin. 2004, 20, 1172. [封学军, 李前树. 物理化学学报, 2004, 20, 1172.] doi: 10.3866/PKU.WHXB20040923
3. [3]
  (3) Huang, J. G.; Shi, T. Q.; Luo, Q. Y. Acta Chim. Sin. 2004, 62, 236. [黄俭根, 施踏青, 罗秋艳. 化学学报, 2004, 62, 236.]
4. [4]
  (4) Li, H. X.; Tang, H. A.; Yang, S.; Xiao, T. Acta Phys. -Chim. Sin. 2007, 23, 1781. [李会学, 唐惠安, 杨声, 萧泰. 物理化学学报, 2007, 23, 1781.] doi: 10.3866/PKU.WHXB20071124
5. [5]
  (5) Ding, X. L.; Wu, J. M.; Xu, X. Chem. J. Chin. Univ. 2008, 29, 396. [丁秀丽, 吴剑鸣, 徐昕. 高等学校化学学报, 2008, 29, 396.]
6. [6]
  (6) Peach, M. J. G.; Proft, F. D.; Tozer, D. J. J. Phys. Chem. Lett. 2010, 1, 2826. doi: 10.1021/jz101052q
7. [7]
  (7) Li, W. W.; Hou, R. B.; Sun, Y. L. Acta Phys. -Chim. Sin. 2010, 26, 2772. [李伟伟, 侯若冰, 孙彦丽. 物理化学学报, 2010, 26, 2772.] doi: 10.3866/PKU.WHXB20101004
8. [8]
  (8) Borgoo, A.; Tozer, D. J. J. Phys. Chem. A 2012, 116, 5497. doi: 10.1021/jp302801q
9. [9]
  (9) Wei, M. J.; Jia, D. Q.; Chen, F. W. Acta Phys. -Chim. Sin. 2013, 29, 1441. [韦美菊, 贾德强, 陈飞武. 物理化学学报, 2013, 29, 1441.] doi: 10.3866/PKU.WHXB201304221
10. [10]
  (10) Fu, R.; Lu, T.; Chen, F. W. Acta Phys. -Chim. Sin. 2014, 30, 628. [付蓉, 卢天, 陈飞武. 物理化学学报, 2014, 30, 628.] doi: 10.3866/PKU.WHXB201401211
11. [11]
  (11) Cave, R. J.; Davidson, E. R. J. Chem. Phys. 1988, 88, 5770. doi: 10.1063/1.454535
12. [12]
  (12) Andersson, K.; Malmqvist, P. A.; Roos, B. O. J. Chem. Phys. 1992, 96, 1218. doi: 10.1063/1.462209
13. [13]
  (13) Hirao, K. Chem. Phys. Lett. 1992, 190, 374. doi: 10.1016/0009-2614(92)85354-D
14. [14]
  (14) Hirao, K. Chem. Phys. Lett. 1992, 196, 397. doi: 10.1016/0009-2614(92)85710-R
15. [15]
  (15) Kozlowski, P. W.; Davidson, E. R. J. Chem. Phys. 1994, 100, 3672. doi: 10.1063/1.466355
16. [16]
  (16) Kozlowski, P. W.; Davidson, E. R. Chem. Phys. Lett. 1994, 226, 440. doi: 10.1016/0009-2614(94)00763-2
17. [17]
  (17) Hoffmann, M. R. J. Phys. Chem. 1996, 100, 6125. doi: 10.1021/jp952753r
18. [18]
  (18) Mahapatra, U. S.; Datta, B.; Mukherjee, D. J. Phys. Chem . A 1999, 103, 1822. doi: 10.1021/jp9832995
19. [19]
  (19) Khait, Y. G.; Song, J.; Hoffmann, M. R. J. Chem. Phys. 2002, 117, 4133. doi: 10.1063/1.1497642
20. [20]
  (20) Wang, Y. B.; Gang, Z. T.; Su, K. H.; Wen, Z. Y. Scientia Sinica Chimica 2000, 30, 543. [王育彬, 甘正汀, 苏克和, 文振翼. 中国科学: 化学, 2000, 30, 543.]
21. [21]
  (21) Angeli, C.; Cimiraglia, R.; Evangelisti, S.; Leininger, T.; Malrieu, J. P. J. Chem. Phys. 2001, 114, 10252. doi: 10.1063/1.1361246
22. [22]
  (22) Angeli, C.; Bories, B.; Cavallini, A.; Cimiraglia, R. J. Chem. Phys. 2006, 124, 054108. doi: 10.1063/1.2148946
23. [23]
  (23) Chen, F.; Davidson, E. R.; Iwata, S. Int. J. Quantum Chem. 2002, 86, 256. doi: 10.1002/qua.1105
24. [24]
  (24) Rolik, Z.; Szabados, Á .; Surjá n, P. R. J. Chem. Phys. 2003, 119, 1922. doi: 10.1063/1.1584424
25. [25]
  (25) Szabados, A.; Rolik, Z.; Tó th, G.; Surjá n, P. R. J. Chem. Phys. 2005, 122, 114104. doi: 10.1063/1.1862235
26. [26]
  (26) Chen, F. Sci. China-Chem. 2007, 50, 483. doi: 10.1007/s11426-007-0074-0
27. [27]
  (27) Chen, F. W. Acta Phys. -Chim. Sin. 2007, 23, 1360. [陈飞武. 物理化学学报, 2007, 23, 1360.] doi: 10.1016/S1872-1508(07)60072-2
28. [28]
  (28) Fink, R. F. Chem. Phys. 2009, 356, 39. doi: 10.1016/j.chemphys. 2008.10.004
29. [29]
  (29) Chen, Z.; Song, J.; Shaik, S.; Hiberty, P. C.; Wu, W. J. Phys. Chem. A 2009, 113, 11560.
30. [30]
  (30) Chen, F. J. Chem. Theory Comput. 2009, 5, 931. doi: 10.1021/ct800546g
31. [31]
  (31) Chen, F.; Wei, M.; Liu, W. Sci. China-Chem. 2011, 54, 446. doi: 10.1007/s11426-010-4199-1
32. [32]
  (32) Kobayashi, M.; Szabados, Á .; Nakai, H.; Surjá n, P. R. J. Chem. Theory Comput. 2010, 6, 2024. doi: 10.1021/ct1001939
33. [33]
  (33) Mao, S.; Cheng, L.; Liu, W.; Mukherjee, D. J. Chem. Phys. 2012, 136, 024105. doi: 10.1063/1.3672083
34. [34]
  (34) Mao, S.; Cheng, L.; Liu, W.; Mukherjee, D. J. Chem. Phys. 2012, 136, 024106. doi: 10.1063/1.3672085
35. [35]
  (35) Chen, Z.; Hoffmann, M. R. J. Chem. Phys. 2012, 137, 014108. doi: 10.1063/1.4731634
36. [36]
  (36) Lei, Y.; Wang, Y.; Han, H.; Song, Q.; Suo, B.; Wen, Z. J. Chem. Phys. 2012, 137, 144102. doi: 10.1063/1.4757264
37. [37]
  (37) Xu, E.; Li, S. J. Chem. Phys. 2013, 139, 174111. doi: 10.1063/1.4828739
38. [38]
  (38) Chen, F.; Fan, Z. J. Comput. Chem. 2014, 135, 121.
39. [39]
  (39) Liu, W.; Hoffmann, M. R. Theor. Chem. Acc. 2014, 133, 1481. doi: 10.1007/s00214-014-1481-x
40. [40]
  (40) Chen, Z.; Chen, X.; Ying, F.; Gu, J.; Zhang, H.; Wu, W. J. Chem. Phys. 2014, 141, 134118. doi: 10.1063/1.4896534
41. [41]
  (41) Roos, B.; Taylor, P.; Siebahn, P. Chem. Phys. 1980, 48, 157. doi: 10.1016/0301-0104(80)80045-0
42. [42]
  (42) Cizek, J. Adv. Chem. Phys. 1969, 14, 35.
43. [43]
  (43) Purvis, G. D.; Bartlett, R. J. J. Chem. Phys. 1982, 76, 1910. doi: 10.1063/1.443164
44. [44]
  (44) Scuseria, G. E.; Janssen, C. L.; Schaefer, H. F., III. J. Chem. Phys. 1988, 89, 7382. doi: 10.1063/1.455269
45. [45]
  (45) Scuseria, G. E.; Schaefer, H. F., III. J. Chem. Phys. 1989, 90, 3700. doi: 10.1063/1.455827
46. [46]
  (46) Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968. doi: 10.1063/1.453520
47. [47]
  (47) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
48. [48]
  (48) Beck, A. D. J. Chem. Phys. 1993, 98, 5648.
49. [49]
  (49) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
50. [50]
  (50) Xu, X.; Goddard, W. A., III. Proc. Natl. Acad. Sci. U. S. A. 2004, 101, 2673. doi: 10.1073/pnas.0308730100
51. [51]
  (51) Zhao, Y.; Truhlar, D. G. Theor. Chem. Acc. 2008, 120, 215.
52. [52]
  (52) Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264. doi: 10.1063/1.477267
53. [53]
  (53) Tao, J.; Perdew, J.; Staroverov, V.; Scuseria, G. Phys. Rev. Lett. 2003, 91, 146401. doi: 10.1103/PhysRevLett.91.146401
54. [54]
  (54) Grimme, S.; Ehrlich, S.; Goerigk, L. J. Comp. Chem. 2006, 27, 1787. doi: 10.1002/jcc.20495
55. [55]
  (55) Grimme, S. J. Chem. Phys. 2006, 124, 034108. doi: 10.1063/1.2148954
56. [56]
  (56) Schwabe, T.; Grimme, S. Phys. Chem. Chem. Phys. 2006, 8, 4398. doi: 10.1039/b608478h
57. [57]
  (57) Dunning, T. H. J. Chem. Phys. 1989, 90, 1007. doi: 10.1063/1.456153
58. [58]
  (58) Woon, D. E.; Dunning, T. H. J. Chem. Phys. 1993, 98, 1358. doi: 10.1063/1.464303
59. [59]
  (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. [60]
  (60) Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; et al. Gaussian 09W, Revision D.01; Gaussian Inc.: Pittsburgh, PA, 2009.
61. [61]
  (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. [62]
  (62) Adamowicz, L.; Bartlett, R. J. Chem. Phys. 1986, 84, 6837. doi: 10.1063/1.450688
63. [63]
  (63) Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J. Chem. Phys. 1989, 90, 5622. doi: 10.1063/1.456415
64. [64]
  (64) Blondel, C.; Cacciani, P.; Delsart, C.; Trainham, R. Phys. Rev. A 1989, 40, 3698. doi: 10.1103/PhysRevA.40.3698
65. [65]
  (65) Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221. doi: 10.1063/ 1.460205
66. [66]
  (66) Gill, P. M. W.; Johnson, B. G.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1992, 197, 499. doi: 10.1016/0009-2614(92)85807-M
67. [67]
  (67) Yeager, D. L.; Nichols, J. A.; Golab, J. T. J. Chem. Phys. 1992, 97, 8441. doi: 10.1063/1.463414
68. [68]
  (68) Ortiz, J. V. Chem. Phys. Lett. 1998, 296, 494. doi: 10.1016/S0009-2614(98)01067-7
69. [69]
  (69) Jana, D.; Datta, D.; Mukherjee, D. Chem. Phys. 2006, 329, 290. doi: 10.1016/j.chemphys.2006.08.025
70. [70]
  (70) Yoshida, T.; Mizushima, Y.; Iguchi, K. J. Chem. Phys. 1988, 89, 5815. doi: 10.1063/1.455557
71. [71]
  (71) Hotop, H.; Lineberger, W. C. J. Phys. Chem. Ref. Data 1975, 4, 539. doi: 10.1063/1.555524
72. [72]
  (72) Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure IV: Constants of Diatomic Molecules; Van Nostrand Reinhold: New York, 1979.
73. [73]
  (73) Schulz, P. A.; Mead, R. D.; Jones, P. L.; Linebergert W. C. J. Chem. Phys. 1982, 77, 1153. doi: 10.1063/1.443980
74. [74]
  (74) Proft, F. D.; Geerlings, P. J. Chem. Phys. 1997, 106, 3270. doi: 10.1063/1.473796
75. [75]
  (75) Frenking, G.; Koch, W. J. Chem. Phys. 1986, 84, 3224. doi: 10.1063/1.450832
76. [76]
  (76) Steiner, B. J. Chem. Phys. 1968, 49, 5097. doi: 10.1063/1.1670004
77. [77]
  (77) Berkowitz, J.; Chupka W. A.; Walter, T. A. J. Chem. Phys. 1969, 50, 1497. doi: 10.1063/1.1671233
78. [78]
  (78) Noro, T.; Yoshimine, M. J. Chem. Phys. 1989, 91, 3012. doi: 10.1063/1.456922
79. [79]
  (79) Leopold, D. G.; Murray, K. K.; Stevens-Miller, A. E.; Lineberge, W. C. J. Chem. Phys. 1985, 83, 4849. doi: 10.1063/1.449746
80. [80]
  (80) Feller, D.; McMurchie, L. E.; Borden, W. T.; Davidson, E. R. J. Chem. Phys. 1982, 77, 6134. doi: 10.1063/1.443858
81. [81]
  (81) Wickham-Jones, C. T.; Ervin, K. M.; Ellison, G. B.; Lineberge, W. C. J. Chem. Phys. 1989, 91, 2762. doi: 10.1063/1.456994
82. [82]
  (82) Merchan, M.; Roos, B. O. Chem. Phys. Lett. 1991, 184, 346. doi: 10.1016/0009-2614(91)85135-J
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