|
|
Calculations of ionization energies and electron affinities for atoms and molecules: A comparative study with different methods |
Neil Qiang SU1, Igor Ying ZHANG1,2, Jianming WU2(), Xin XU1,2 |
1. State Key Laboratory of Physical Chemistry of Solid Surfaces; College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China; 2. Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, MOE Laboratory for Computational Physical Science, Department of Chemistry, Fudan University, Shanghai 200433, China |
|
|
Abstract In the present work, we examined the performance of 36 density functionals, including the newly developed doubly hybrid density functional XYG3 (Y. Zhang, X. Xu, and W. A. Goddard III, Proc. Natl. Acad. Sci, USA, 2009, 106, 4963), to calculate ionization energies (IEs) and electron affinities (EAs). We used the well-established G2-1 set as reference, which contains 14 atoms and 24 molecules for IE, along with 7 atoms and 18 molecules for EA. XYG3 leads to mean absolute deviations (MADs) of 0.057 and 0.080 eV for IEs and EAs, respectively, using the basis set of 6–311+ G(3df,2p). In comparison with some other functionals, MADs for IEs are 0.109 (B2PLYP), 0.119 (M06-2X), 0.159 (X3LYP), 0.161 (PBE), 0.162 (B3LYP), 0.165 (PBE0), 0.173 (TPSS), 0.200 (BLYP), and 0.215 eV (LC-BLYP). MADs for EAs are 0.090 (X3LYP), 0.090 (B2PLYP), 0.102 (PBE), 0.103 (M06-2X), 0.104 (TPSS), 0.105 (BLYP), 0.106 (B3LYP), 0.126 (LC-BLYP), and 0.128 eV (PBE0).
|
Keywords
ionization energy
electron affinity
DFT
XYG3
B3LYP
|
Corresponding Author(s):
WU Jianming,Email:jianmingwu@fudan.edu.cn
|
Issue Date: 05 December 2011
|
|
1 |
Lias, S. G.; Bartmess, J. E., http://webbook.nist.gov/chemistry/ion (retrieved Oct. 19, 2011)
|
2 |
Parr, R. G.; Yang, W., Density Functional Theory of Atoms and Molecules , Oxford University Press, New York, 1989
|
3 |
Chemical Reactivity Theory, A Density Functional View, Ed. Chattaraj, P. K., CRC Press, Taylor & Francis Group, New York, 2009
|
4 |
Pearson, R. G., Chemical Hardness. Wiley-VCH, Weinheim, Germany, 1997
|
5 |
Geerlings, P.; De Proft, F.; Langenaeker, W., Chem. Rev. 2003, 103, 1793-1873 doi: 10.1021/cr990029p
|
6 |
Mulliken, R. S., J. Chem. Phys. 1934, 2, 782-793 doi: 10.1063/1.1749394
|
7 |
Ayers, P. W., J. Math. Chem. 2008, 43, 285-303 doi: 10.1007/s10910-006-9195-5
|
8 |
Parr, R. G.; Pearson, R. G., J. Am. Chem. Soc. 1983, 105, 7512-7516 doi: 10.1021/ja00364a005
|
9 |
Parr, R. G.; Szentpaly, L. V.; Liu, S., J. Am. Chem. Soc. 1999, 121, 1922-1924 doi: 10.1021/ja983494x
|
10 |
Yokojima, S.; Yoshiki, N.; Yanoi, W.; Okada, A., J. Phys. Chem. B 2009, 113, 16384-16392 doi: 10.1021/jp9054582
|
11 |
Smalo, H. S.; Astrand, P. O.; Ingebrigtsen, S., IEEE Trans. Dielectr. Electr. Insul. 2010, 17, 733-741 doi: 10.1109/TDEI.2010.5492245
|
12 |
Steenken, S.; Telo, J. P.; Novais, H. M.; Candeias, L. P., J. Am. Chem. Soc. 1992, 114, 4701-4709 doi: 10.1021/ja00038a037
|
13 |
Khistyaev, K.; Bravaya, K. B.; Kamarchik, E.; Kostko, O.; Ahmed, M.; Krylov, A. I., Faraday Discuss. 2011, 150, 313-330 doi: 10.1039/c0fd00002g
|
14 |
Vijayaraj, R.; Subramanian, V.; Chattaraj, P. K., J. Chem. Theory Comput. 2009, 5, 2744-2753 doi: 10.1021/ct900347f
|
15 |
Fayet, G.; Joubert, L.; Rotureau, P.; Adamo, C., Chem. Phys. Lett. 2009, 467, 407-411 doi: 10.1016/j.cplett.2008.11.033
|
16 |
Pandey, P. P.; Gupta, A. K.; Singh, P. P., Asian J. Chem. 2008, 20, 6417-6434
|
17 |
Thanikaivelan, P.; Subramanian, V.; Rao, J. R.; Nair, B. U., Chem. Phys. Lett. 2000, 323, 59-70 doi: 10.1016/S0009-2614(00)00488-7
|
18 |
Stanton, J. F.; Gauss, J., J. Chem. Phys. 1999, 111, 8785-8788 doi: 10.1063/1.479673
|
19 |
Kemeny, A. E.; Francisco, J. S.; Dixon, D. A.; Feller, D., J. Chem. Phys. 2003, 118, 8290-8295 doi: 10.1063/1.1565317
|
20 |
Parthiban, S.; Martin, J. M. L., J. Chem. Phys. 2001, 114, 6014-6029 doi: 10.1063/1.1356014
|
21 |
Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A., J. Chem. Phys. 1989, 90, 5622-5629 doi: 10.1063/1.456415
|
22 |
Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A., J. Chem. Phys. 1991, 94, 7221-7230 doi: 10.1063/1.460205
|
23 |
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A., J. Chem. Phys. 1998, 109, 7764-7776 doi: 10.1063/1.477422
|
24 |
Curtiss, L. A.; Redfern, P. C.; Raghavachari, K., J. Chem. Phys. 2007, 126, 84108-84112 doi: 10.1063/1.2436888
|
25 |
Montgomery, J. A. Jr; Frisch, M. J.; Ochterski, J. W.; Petersson, G. A., J. Chem. Phys. 1999, 110, 2822-2827 doi: 10.1063/1.477924
|
26 |
Wood, G. P. F.; Radom, L.; Petersson, G. A.; Barnes, E. C.; Frisch, M. J.; and Montgomery, Jr. J. A., J. Chem. Phys . 2006, 125, 094106/1-16
|
27 |
Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A., J. Chem. Phys. 1998, 109, 42-55 doi: 10.1063/1.476538
|
28 |
Rienstra-Kiracofe, J. C.; Tschumper, G. S.; Schaefer, H. F.; Nandi, S.; Ellison, G. B., Chem. Rev. 2002, 102, 231-282 doi: 10.1021/cr990044u
|
29 |
Zhang, H. Y.; Sung, Y. M.; Wang, X. L., Chem. Euro. J. 2003, 9, 502-508 doi: 10.1002/chem.200390052
|
30 |
Joanteguy, S.; Pfister-Guillouzo, G.; Chermette, H., J. Phys. Chem. A 1999, 103, 3505-3511 doi: 10.1021/jp984494m
|
31 |
Becke, A. D., Phys. Rev. A 1988, 38, 3098-3100 doi: 10.1103/PhysRevA.38.3098
|
32 |
Lee, C. T.; Yang, W. T.; Parr, R. G., Phys. Rev. B 1988, 37, 785-789 doi: 10.1103/PhysRevB.37.785
|
33 |
Perdew, J. P., Phys. Rev. B 1986, 33, 8822-8824 doi: 10.1103/PhysRevB.33.8822
|
34 |
Perdew, J. P.; Wang, Y., Phys. Rev. B 1992, 45, 13244-13249 doi: 10.1103/PhysRevB.45.13244
|
35 |
Slater, J. C., Quamtum Theory of Molecules and Solids , v.4, McGraw-Hill, New York, 1974
|
36 |
Vosko, S. H.; Wilk, L.; Nusair, M., Can. J. Phys. 1980, 58, 1200-1211 doi: 10.1139/p80-159
|
37 |
Becke, A. D., J. Chem. Phys. 1993, 98, 5648-5652 doi: 10.1063/1.464913
|
38 |
Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J., J. Phys. Chem. 1994, 98, 11623-11627 doi: 10.1021/j100096a001
|
39 |
Van Voorhis, T.; Scuseria, G. E., J. Chem. Phys. 1998, 109, 400-410 doi: 10.1063/1.476577
|
40 |
Tao, J.; Perdew, J.; Staroverov, V.; and Scuseria, G., Phys. Rev. Lett . 2003, 91, 146401/1-4
|
41 |
Zhao, Y.; and Truhlar, D. G., J. Chem. Phys . 2006, 125, 194101/1-18
|
42 |
Boese, A. D.; Handy, N. C., J. Chem. Phys. 2002, 116, 9559-9569 doi: 10.1063/1.1476309
|
43 |
Schmider, H. L.; Becke, A. D., J. Chem. Phys. 1998, 108, 9624-9631 doi: 10.1063/1.476438
|
44 |
Iikura, H.; Tsuneda, T.; Yanai, T.; Hirao, K., J. Chem. Phys. 2001, 115, 3540-3544 doi: 10.1063/1.1383587
|
45 |
Vydrov, O. A.; Heyd, J.; Krukau, A.; and Scuseria, G. E., J. Chem. Phys . 2006, 125, 074106/1-9
|
46 |
Yanai, T.; Tew, D.; Handy, N. C., Chem. Phys. Lett. 2004, 393, 51-57 doi: 10.1016/j.cplett.2004.06.011
|
47 |
Chai, J. D.; and Head-Gordon, M., J. Chem. Phys . 2009, 131, 174105/1-13
|
48 |
Chai, J. D.; and Head-Gordon, M., J. Chem. Phys . 2008, 128, 084106/1-15
|
49 |
Chai, J. D.; Head-Gordon, M., Phys. Chem. Chem. Phys. 2008, 10, 6615-6620 doi: 10.1039/b810189b
|
50 |
Grimme, S., J. Comput. Chem. 2006, 27, 1787-1799 doi: 10.1002/jcc.20495
|
51 |
Schwabe, T.; Grimme, S., Phys. Chem. Chem. Phys. 2007, 9, 3397-3406 doi: 10.1039/b704725h
|
52 |
Zhang, Y.; Xu, X.; Goddard, W. A. III, Proc. Natl. Acad. Sci. U.S.A. 2009, 106, 4963-4968 doi: 10.1073/pnas.0901093106
|
53 |
Zhao, Y.; Lynch, B. J.; Truhlar, D. G., J. Phys. Chem. A 2004, 108, 4786-4791 doi: 10.1021/jp049253v
|
54 |
Grimme, S., J. Chem. Phys . 2006, 124, 034108/1-16
|
55 |
Karton, A.; Tarnopolsky, A.; Lamère, J. F.; Schatz, G. C.; Martin, J. M. L., J. Phys. Chem. A 2008, 112, 12868-12886 doi: 10.1021/jp801805p
|
56 |
Zhang, I. Y.; Luo, Y.; and Xu, X., J. Chem. Phys . 2010, 132, 194105/1-11
|
57 |
Zhang, I. Y.; Luo, Y.; and Xu, X., J. Chem. Phys . 2010, 133, 104105/1-12
|
58 |
Zhang, I. Y.; Wu, J. M.; Xu, X., Chem. Commun. 2010, 46, 3057-3070 doi: 10.1039/c000677g
|
59 |
Furche, F.; and Perdew, J. P., J. Chem. Phys . 2006, 124, 044103/1-27
|
60 |
Perdew, J.; Burke, K.; Ernzerhof, M., Phys. Rev. Lett. 1996, 77, 3865-3868 doi: 10.1103/PhysRevLett.77.3865
|
61 |
Boese, A. D.; Handy, N. C., J. Chem. Phys. 2001, 114, 5497-5503 doi: 10.1063/1.1347371
|
62 |
Becke, A. D., J. Chem. Phys. 1993, 98, 1372-1377 doi: 10.1063/1.464304
|
63 |
Xu, X.; Goddard, W. A. III, Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2673-2677 doi: 10.1073/pnas.0308730100
|
64 |
Xu, X.; Zhang, Q. S.; Muller, R. P.; and Goddard III, W. A., J. Chem. Phys . 2005, 122, 014105/1-14
|
65 |
Adamo, C.; Barone, V., J. Chem. Phys. 1999, 110, 6158-6169 doi: 10.1063/1.478522
|
66 |
Ernzerhof, M.; Scuseria, G. E., J. Chem. Phys. 1999, 110, 5029-5036 doi: 10.1063/1.478401
|
67 |
Cohen, A. J.; Handy, N. C., Mol. Phys. 2001, 99, 607-615 doi: 10.1080/00268970010023435
|
68 |
Xu, X.; Goddard, W. A. III, J. Phys. Chem. 2004, 108, 8495-8504 doi: 10.1021/jp047428v
|
69 |
Hamprecht, F. A.; Cohen, A.; Tozer, D. J.; Handy, N. C., J. Chem. Phys. 1998, 109, 6264-6271 doi: 10.1063/1.477267
|
70 |
Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P., J. Chem. Phys. 2003, 119, 12129-12137 doi: 10.1063/1.1626543
|
71 |
Krukau, A. V.; Vydrov, O. A.; Izmaylov, A. F.; and Scuseria, G. E., J. Chem. Phys . 2006, 125, 224106/1-5
|
72 |
Zhao, Y.; Truhlar, D. G., Theor. Chem. Acc. 2008, 120, 215-241 doi: 10.1007/s00214-007-0310-x
|
73 |
Zhang, I. Y.; Xu, X., Int. Rev. Phys. Chem. 2011, 30, 115-160 doi: 10.1080/0144235X.2010.542618
|
74 |
Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A. Jr; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, J. M.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, O.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J., Gaussian 09 , Revision B.01; Gaussian, Inc.: Wallingford, CT, 2009.
|
75 |
Knoll, E. H.; Friesner, R. A., J. Phys. Chem. B 2006, 110, 18787-18802 doi: 10.1021/jp0619888
|
76 |
Huber, K. P.; Herzberg, G. H., Molecular Spectra and Molecular Structure, IV. Constants of Diatomic Molecules , van Nostrand-Reinhold, New York, 1979
|
77 |
Ding, X. L.; Wu, J. M.; Xu, X., Chem. J. Chin. Univ. 2008, 29, 396-398
|
78 |
R?sch, N.; Trickey, S. B., J. Chem. Phys. 1997, 106, 8940-8941 doi: 10.1063/1.473946
|
79 |
Galbraith, J. M.; Schaefer, H. F. III, J. Chem. Phys. 1996, 105, 862-864 doi: 10.1063/1.471933
|
80 |
Jensen, F., J. Chem. Theory Comput. 2010, 6, 2726-2735 doi: 10.1021/ct1003324
|
81 |
Zhang, I. Y.; Wu, J. M.; Luo, Y.; Xu, X., J. Comput. Chem. 2011, 32, 1824-1838 doi: 10.1002/jcc.21764
|
82 |
Zhang, I. Y.; Wu, J. M.; Luo, Y.; Xu, X., J. Chem. Theory Comput. 2010, 6, 1462-1469 doi: 10.1021/ct100010d
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
|
Shared |
|
|
|
|
|
Discussed |
|
|
|
|