Assessment of density functionals for π systems: Energy differences between cumulenes and poly-ynes; proton affinities, bond length alternation, and torsional potentials of conjugated polyenes; and proton affinities of conjugated shiff bases

Journal of Physical Chemistry A

Volumn 110, Issue 35, 2006, Pages 10478-10486

  Zhao, Yan ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ISOMERS; ORGANIC POLYMERS; POLYSTYRENES; PROTONS; TRANSITION METALS;

CONJUGATED POLYENES; ENERGY DIFFERENCES; MEAN UNSIGNED ERROR (MUE);

PROBABILITY DENSITY FUNCTION;

EID: 33748805997     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0630626     Document Type: Article

References (81)

1. Miehlich, B.; Stoll, H.; Savin, A. Mol. Phys. 1997, 97, 527.
2. Gräfenstein, J.; Cremer, D. Chem. Phys. Lett. 2000, 316, 569.
3. Takeda, R.; Yamanaka, S.; Yamaguchi, K. Chem. Phys. Lett. 2002, 366, 321.
4. San-Fabián, E.; Pastor-Abia, L. Int. J. Quant. Chem. 2003, 91, 451.
5. Gusarov, S.; Malmqvist, P. A.; Lindh, R.; Roos, B. O. Theor. Chem. Acc. 2004, 112.
6. Ziegler, T. Chem. Rev. 1991, 91, 651.
7. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. J. Chem. Phys. 1997, 107, 5007.
8. Pollet, R.; Savin, A.; Leininger, T.; Stoll, H. J. Chem. Phys. 2002, 116, 1250.
9. Choi, C. H.; Kertesz, M.; Karpfen, A. Chem. Phys. Lett. 1997, 276, 266.
10. Sancho-Garcia, J. C.; Perez-Jimenez, A. J. J. Phys. B 2002, 35, 1509.
11. Sancho-Garcia, J. C.; Bredas, J. L.; Cornil, J. Chem. Phys. Lett. 2003, 377, 63.
12. Sancho-Garcia, J. C.; Cornil, J. J. Chem. Phys. 2004, 121, 3096.
13. Sancho-Garcia, J. C. J. Phys. Chem. A 2005, 109, 3470.
14. Sancho-Garcia, J. C. J. Chem. Phys. 2006, 124, 124112.
15. Fabiano, E.; Sala, F. D. Chem. Phys. Lett. 2006, 418, 496.
16. Champagne, B.; Perpete, E. A.; van Gisbergen, S. J. A.; Baerends, E.-J.; Snijders, J. G.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. J. Chem. Phys. 1998, 109, 10489.
17. Champagne, B.; Perpete, E. A.; Jacquemin, D.; Gisbergen, S. J. A. V.; Baerends, E.-J.; Soubra-Ghaoui, C.; Robins, K. A.; Kirtman, B. J. Phys. Chem. A 2000, 104, 4755.
18. Bulat, F. A.; Toro-Labbé, A.; Champagne, B.; Kirtman, B.; Yang, W. J. Chem. Phys. 2005, 123, 14319.
19. Mori-Sanchez, P.; Wu, Q.; Yang, W. J. Chem. Phys. 2003, 119, 11001.
20. Yang, S.; Olivshevski, P.; Kertesz, M. Synth. Met. 2004, 141, 171.
21. Woodcock, H. L.; Schaefer, H. F.; Schreiner, P. R. J. Phys. Chem. A 2002, 106, 11923.
22. Kafafi, S. A. J. Phys. Chem. A 1998, 102, 10404.
23. Jacquemin, D.; Andre, J.-M.; Perpete, E. A. J. Chem. Phys. 2004, 121, 4389.
24. Jacquemin, D.; Perpete, E. A.; Ciofini, I.; Adamo, C. Chem. Phys. Lett. 2005, 405, 376.
25. Jacquemin, D.; Femenias, A.; Chermette, H.; Ciofini, I.; Adamo, C.; Andre, J.-M.; Perpete, E. A. J. Phys. Chem. A 2006, 110, 5952.
26. Ciofini, I.; Adamo, C.; Chermette, H. J. Chem. Phys. 2005, 123, 121102.
27. Vydrov, O. A.; Scuseria, G. E. J. Chem. Phys. 2004, 121, 8187.
28. σ".
29. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theor. Comput. 2006, 2, 364.
30. Slater, J. C. Quantum Theory of Molecular and Solids. Vol. 4: The Self-Consistent Field for Molecular and Solids; McGraw-Hill: New York, 1974.
31. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
32. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
33. Perdew, J. P. In Electronic Structure of Solids 91; Ziesche, P., Eschig, H., Eds.; Akademie Verlag: Berlin, 1991; p 11.
34. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
35. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
36. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett 1996, 77, 3865.
37. Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
38. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
39. Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264.
40. Schmider, H. L.; Becke, A. D. J. Chem. Phys. 1998, 108, 9624.
41. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
42. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
43. Hoe, W.-M.; Cohen, A. J.; Handy, N. C. Chem. Phys. Lett. 2001, 341, 319.
44. Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403.
45. Boese, A. D.; Handy, N. C. J. Chem. Phys. 2002, 116, 9559.
46. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
47. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. J. Chem. Phys. 2003, 119, 12129.
48. Xu, X.; Goddard, W: A. Proc. Natl. Acad. Sci. U.S.A. 2004, 101, 2673.
49. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715.
50. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
51. Boese, A. D.; Martin, J. M. L. J. Chem. Phys. 2004, 121, 3405.
52. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 5656.
53. Real, T. W.; Tozer, D. J. J. Chem. Phys. 2005, 123, 121103.
54. Zhou, H.; Tajkhorshid, E.; Frauenheim, T.; Suhai, S.; Elstner, M. Chem. Phys. 2002, 277, 91.
55. Tajkhorshid, E.; Paizs, B.; Suhai, S. J. Phys. Chem. B 1997, 101, 8021.
56. Curtiss, L. A.; Redfern, P. C.; Raghavachari, K. J. Chem. Phys. 2005, 123, 124107.
57. Parthiban, S.; Martin, J. M. L. J. Chem. Phys. 2001, 114, 6014.
58. Pople, J. A.; Head-Gordon, M.; Raghavachari, K. J. Chem. Phys. 1987, 87, 5968.
59. Sponer, J.; Jurecka, P.; Hobza, P. J. Am. Chem. Soc. 2004, 126, 10142.
60. Sinnokrot, M. O.; Sherrill, C. D. J. Phys. Chem. A 2004, 108, 10200.
61. Truhlar, D. G. Chem. Phys. Lett. 1998, 294, 45.
62. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 6624.
63. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
64. Karpfen, A.; Parasuk, V. Mol. Phys. 2004, 102, 819.
65. Hehre, W. J.; Radom, L.; Schleyer, P. v. R.; Pople, J. A. Ab Initio Molecular Orbital Theory, 1st ed.; Wiley: New York, 1986.
66. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Jr., T. V.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, revision C.01; Gaussian, Inc.: Pittsburgh, PA, 2003.
67. Werner, H.-J.; Knowles, P. J.; Amos, R. D.; Bernhardsson, A.; Berning, A.; Celani, P.; Cooper, D. L.; Deegan, M. J. O.; Dobbyn, A. J.; Eckert, F.; Hampel, C.; Hetzer, G.; Korona, T.; Lindh, R.; Lloyd, A. W.; McNicholas, S. J.; Manby, F. R.; Meyer, W.; Mura, M. E.; Nicklass, A.; Palmieri, P.; Pitzer, R.; Rauhut, G.; Schütz, M.; Schumann, U.; Stell, H.; Stone, A. J.; Tarroni, R.; Thorsteinsson, T. MOLPRO, 2002.6; University of Birmingham: Birmingham, 2002.
68. Roothaan, C. C. J. Rev. Mod. Phys. 1951, 23, 69.
69. Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
70. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 709, 1643.
71. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 43.
72. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384.
73. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 3898.
74. Paldus, J. The beginning of coupled-cluster theory: an eyewitness account. In Theory and Application of Computational Chemistry: The First 40 Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; p 115.
75. Bartlett, R. J. How and why coupled-cluster theory became the pre-eminent method in an ab initio quantum chemistry. In Theory and Application of Computational Chemistry: The First 40 Years; Dykstra, C. E., Frenking, G., Kim, K. S., Scuseria, G. E., Eds.; Elsevier: Amsterdam, 2005; p 1191.
76. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 5121.
77. Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 1009.
78. Zhao, Y.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2006, submitted.
79. Zhao, Y.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 2701.
80. Zhao, Y.; Tishchenko, O.; Truhlar, D. G. J. Phys. Chem. B 2005, 109, 19046.
81. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.