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/content/aip/journal/jcp/134/17/10.1063/1.3590364
1.
1. G. D. Veith, O. G. Mekenyan, G. T. Ankley, and D. J. Call, Chemosphere 30, 2129 (1995).
http://dx.doi.org/10.1016/0045-6535(95)00076-K
2.
2. B. Hajgato, M. S. Deleuze, D. J. Tozer, and F. D. Proft, J. Chem. Phys. 129, 084308 (2008).
http://dx.doi.org/10.1063/1.2967182
3.
3. S. M. Villano, N. Eyet, S. W. Wren, G. B. Ellison, V. M. Bierbaum, and W. C. Lineberger, J. Phys. Chem. A 114, 191 (2010).
http://dx.doi.org/10.1021/jp907569w
4.
4. T. R. Taylor, K. R. Asmis, C. Xu, and D. M. Neumark, Chem. Phys. Lett. 297, 133 (1998).
http://dx.doi.org/10.1016/S0009-2614(98)01104-X
5.
5. A. Bundhun, H. H. Abdallah, P. Ramasami, and H. F. Schaefer, J. Phys. Chem. A 114, 13198 (2010).
http://dx.doi.org/10.1021/jp1078955
6.
6. A. H. H. Chang, W. C. Ermler, and R. M. Pitzer, J. Phys. Chem. 95, 9288 (1991).
http://dx.doi.org/10.1021/j100176a047
7.
7. A. Dreuw and L. S. Cederbaum, Chem. Rev. 102, 181 (2002).
http://dx.doi.org/10.1021/cr0104227
8.
8. M. Shukla and J. Leszczynski, Chem. Phys. Lett. 428, 317 (2006).
http://dx.doi.org/10.1016/j.cplett.2006.06.108
9.
9. X.-B. Wang, H.-K. Woo, X. Huang, M. M. Kappes, and L.-S. Wang, Phys. Rev. Lett. 96, 143002 (2006).
http://dx.doi.org/10.1103/PhysRevLett.96.143002
10.
10. X.-B. Wang, H.-K. Woo, J. Yang, M. M. Kappes, and L.-S. Wang, J. Phys. Chem. C 111, 17684 (2007).
http://dx.doi.org/10.1021/jp0703861
11.
11. H. Han and M. B. Zimmt, J. Am. Chem. Soc. 120, 8001 (1998).
http://dx.doi.org/10.1021/ja981501b
12.
12. J. Y. Kim, K. Lee, N. E. Coates, D. Moses, T.-Q. Nguyen, M. Dante, and A. J. Heeger, Science 317, 222 (2007).
http://dx.doi.org/10.1126/science.1141711
13.
13. S. Shoaee, T. M. Clarke, C. Huang, S. Barlow, S. R. Marder, M. Heeney, I. McCulloch, and J. R. Durrant, J. Am. Chem. Soc. 132, 12919 (2010).
http://dx.doi.org/10.1021/ja1042726
14.
14. B. Boudaïffa, P. Cloutier, D. Hunting, M. A. Huels, and L. Sanche, Science 287, 1658 (2000).
http://dx.doi.org/10.1126/science.287.5458.1658
15.
15. X. Li, Z. Cai, and M. D. Sevilla, J. Phys. Chem. A 106, 1596 (2002).
http://dx.doi.org/10.1021/jp013337b
16.
16. R. H. Duncan Lyngdoh and H. F. Schaefer, Acc. Chem. Res. 42, 563 (2009).
http://dx.doi.org/10.1021/ar800077q
17.
17. J. Gu, Y. Xie, and H. F. Schaefer, Chem.-Eur. J. 16, 5089 (2010).
http://dx.doi.org/10.1002/chem.200902977
18.
18. J. Gu, Y. Xie, and H. F. Schaefer, J. Phys. Chem. B 114, 1221 (2010).
http://dx.doi.org/10.1021/jp911103f
19.
19. Q. Cheng, J. Gu, K. R. Compaan, and H. F. Schaefer, Chem.-Eur. J. 16, 11848 (2010).
http://dx.doi.org/10.1002/chem.201001236
20.
20. S. Kim and H. F. Schaefer, J. Chem. Phys. 133, 144305 (2010).
http://dx.doi.org/10.1063/1.3488105
21.
21. J. C. Rienstra-Kiracofe, G. S. Tschumper, H. F. Schaefer, S. Nandi, and G. B. Ellison, Chem. Rev. 102, 231 (2002).
http://dx.doi.org/10.1021/cr990044u
22.
22. N. Rösch and S. B. Trickey, J. Chem. Phys. 106, 8940 (1997).
http://dx.doi.org/10.1063/1.473946
23.
23. F. Jensen, J. Chem. Theory Comput. 6, 2726 (2010).
http://dx.doi.org/10.1021/ct1003324
24.
24. D. Lee, F. Furche, and K. Burke, J. Phys. Chem. Lett. 1, 2124 (2010).
http://dx.doi.org/10.1021/jz1007033
25.
25. J. M. Galbraith and H. F. Schaefer, J. Chem. Phys. 105, 862 (1996).
http://dx.doi.org/10.1063/1.471933
26.
26. A. A. Jarecki and E. R. Davidson, Chem. Phys. Lett. 300, 44 (1999).
http://dx.doi.org/10.1016/S0009-2614(98)01367-0
27.
27. D. Lee and K. Burke, Mol. Phys. 108, 2687 (2010).
http://dx.doi.org/10.1080/00268976.2010.521776
28.
28. A. Szabó and N. S. Ostlund, Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory (Dover, New York, 1996).
29.
29. W. Koch and M. C. Holthausen, A Chemist's Guide to Density Functional Theory (Wiley-VCH, Weinheim, Germany, 2000).
30.
30. L. A. Curtiss, K. Raghavachari, G. W. Trucks, and J. A. Pople, J. Chem. Phys. 94, 7221 (1991).
http://dx.doi.org/10.1063/1.460205
31.
31.CN is well-known to give poor HF densities due to spin contaminations. Details are given in supporting information.
32.
32.See supplementary material at http://dx.doi.org/10.1063/1.3590364 for computational details and various contributions to electron affinity. [Supplementary Material]
33.
33. TURBOMOLE version 6.2, TURBOMOLE GmbH, Karlsruhe, Germany, 2010, see http://www.turbomole.com.
34.
34. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
http://dx.doi.org/10.1103/PhysRevLett.77.3865
35.
35. A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
http://dx.doi.org/10.1063/1.464913
36.
36. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
http://dx.doi.org/10.1103/PhysRevB.37.785
37.
37.We used the VWN-V functional as the local correlation functional, which is “functional V” in Ref. 44.
38.
38. J. P. Perdew, M. Ernzerhof, and K. Burke, J. Chem. Phys. 105, 9982 (1996).
http://dx.doi.org/10.1063/1.472933
39.
39. F. D. Sala and A. Görling, J. Chem. Phys. 115, 5718 (2001).
http://dx.doi.org/10.1063/1.1398093
40.
40. M. Weimer, F. D. Sala, and A. Görling, Chem. Phys. Lett. 372, 538 (2003).
http://dx.doi.org/10.1016/S0009-2614(03)00439-1
41.
41. C. Ning, B. Hajgató, Y. Huang, S. Zhang, K. Liu, Z. Luo, S. Knippenberg, J. Deng, and M. Deleuze, Chem. Phys. 343, 19 (2008).
http://dx.doi.org/10.1016/j.chemphys.2007.09.030
42.
42. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
http://dx.doi.org/10.1063/1.456153
43.
43. D. E. Woon and T. H. Dunning, J. Chem. Phys. 98, 1358 (1993).
http://dx.doi.org/10.1063/1.464303
44.
44. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
http://dx.doi.org/10.1139/p80-159
45.
45. B. G. Janesko and G. E. Scuseria, J. Chem. Phys. 128, 244112 (2008).
http://dx.doi.org/10.1063/1.2940738
46.
46. Q. Wu, P. W. Ayers, and W. Yang, J. Chem. Phys. 119, 2978 (2003).
http://dx.doi.org/10.1063/1.1590631
47.
47. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 122, 184107 (2005).
http://dx.doi.org/10.1063/1.1897378
48.
48. O. A. Vydrov and G. E. Scuseria, J. Chem. Phys. 125, 234109 (2006).
http://dx.doi.org/10.1063/1.2409292
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/content/aip/journal/jcp/134/17/10.1063/1.3590364
2011-05-05
2016-12-06

Abstract

Converged approximate density functional calculations usually do not bind anions due to large self-interaction error. But Hartree-Fock (HF) calculations have no such problem, producing negative HOMO energies. Thus, electron affinities can be calculated from density functional total energy differences using approximations such as PBE and B3LYP, evaluated on HF densities (for both anion and neutral). This recently proposed scheme is shown to work very well for molecules, better than the common practice of restricting the basis set except for cases such as CN, where the HF density is too inaccurate due to spin contamination.

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