Databases for transition element bonding: Metal-metal bond energies and bond lengths and their use to test hybrid, hybrid meta, and meta density functionals and generalized gradient approximations

Journal of Physical Chemistry A

Volumn 109, Issue 19, 2005, Pages 4388-4403

  Schultz, Nathan E ^a   Zhao, Yan ^a   Truhlar, Donald G ^a  

^a University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BOND ENERGY; BOND LENGTH; DATASET; METAL BONDS;

ATOMIZATION; CHEMICAL BONDS; DATABASE SYSTEMS; DIMERS; ELECTRONIC STRUCTURE; ENERGY ABSORPTION; POTENTIAL ENERGY; PROBABILITY DENSITY FUNCTION;

TRANSITION METALS;

EID: 19844374745     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0504468     Document Type: Article

References (99)

1. Kohn, W. Rev. Mod. Phys. 1998, 71, 1253.
2. Raghavachari, K.; Anderson, J. B. J. Phys. Chem. 1996, 100, 12960.
3. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
4. Baker, J.; Muir, M.; Andzelm, J.; Scheiner, A. ACS Symp. Ser. 1996, 629, 342.
5. Zhao, Y.; Pu, J.; Lynch, B. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2004, 6, 673.
6. Perdew, J. P. In Density Functional Theory of Molecules, Clusters, and Solids; Ellis, D. E., Ed.; Kluwer: Dordecht, 1995; pp 47-66.
7. Tschinke, V.; Ziegler, T. A. J. Chem. Phys. 1990, 93, 8051.
8. Gritsenko, O. V.; Schipper, P. R. T.; Baerends, E. J. J. Chem. Phys. 1997, 107, 5007.
9. Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403.
10. Buijse, M. A.; Baerends, E. J. In Density Functional Theory of Molecules, Clusters, and Solids; Ellis, D. E., Ed.; Kluwer: Dordecht, 1995; pp 1-46.
11. Langhoff, S. R.; Bauschlicher, C. W. J. Annu. Rev. Phys. Chem. 1988, 39, 181.
12. Barden, C. J.; Rienstra-Kiracofe, J. C.; Schaefer, H. F. I. J. Chem. Phys. 2000, 113, 690.
13. Yanagisawa, S.; Tsuneda, T.; Hirao, K. J. Chem. Phys. 2000, 112, 545.
14. Yanagisawa, S.; Tsuneda, T.; Hirao, K. J. Comput. Chem. 2001, 22, 1995.
15. Baker, J.; Pulay, P. J. Comput. Chem. 2003, 24, 1184.
16. Wu, Z. J. Chem. Phys. Lett. 2004, 383, 251.
17. Gustev, G. L.; Bauschlicher, C. W. J. J. Phys. Chem. A 2003, 107, 4755.
18. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
19. Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Esching, H., Eds.; Akademie Verlag: Berlin, 1991.
20. Lombardi, J. R.; Davis, B. Chem. Rev. 2002, 102, 2431.
21. Morse, M. D. Chem. Rev. 1986, 86, 1049.
22. Pinegar, J. C.; Langenberg, J. D.; Arlington, C. A.; Spain, E. M. J. Chem. Phys. 1995, 102, 666.
23. Morse, M. D.; Hansen, G. P.; Langridge-Smith, P. R. R.; Zheng, L.-S.; Geusic, M. E.; Michalopoulos, D. L.; Smalley, R. E. J. Chem. Phys. 1984, 80, 5400.
24. Doverstål, M.; Karlsson, L.; Lindgren, B.; Sassenberg, U. J. Phys. B: At. Mol. Opt. Phys. 1998, 31, 795.
25. Bernath, P. F. Spectra of Atoms and Molecules; Oxford University Press: New York, 1995.
26. Morse, M. D. Chemical Bonding In The Late Transition Metals: The Nickel and Copper Group Dimers; JAI Press Inc.: Greenwich, CN, 1993; Vol. 1.
27. Bishea, G. A.; Marak, N.; Morse, M. D. J. Chem. Phys. 1991, 95, 5618.
28. Langenberg, J. D.; Morse, M. D. Chem. Phys. Lett. 1995, 239, 25.
29. Casey, S. M.; Leopold, D. G. J. Phys. Chem. 1993, 97, 816.
30. Fast, P. L.; Sanchez, M. L.; Corchado, J.; Truhlar, D. G. J. Chem. Phys. 1999, 110, 11679.
31. Martin, J. M. L. J. Chem. Phys. 1992, 97, 5012.
32. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; J. A. Montgomery, Jr.; Vreven, T.; 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, V. 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.; S. Clifford; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; P. Piskorz; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; M. A. Al-Laham; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; P. M. W. Gill; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian03; Gaussian, Inc.: Pittsburgh, PA, 2003.
33. Slater, J. C. Quantum Theory of Molecules and Solids; McGraw-Hill: New York, 1974; Vol. 4.
34. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
35. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 98, 1372.
36. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
37. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
39. Gill, P. M. W. Mol. Phys. 1996, 89, 433.
40. Hamprecht, F. A.; Cohen, A. J.; Tozer, D. J.; Handy, N. C. J. Chem. Phys. 1998, 109, 6264.
41. Adamo, C.; Barone, V. J. Chem. Phys. 1998, 108, 664.
42. Handy, N. C.; Cohen, A. J. Mol. Phys. 2001, 99, 403.
43. Xu, X.; Goddart, W. A. I. Proc. Natl. Acad. Sci. 2004, 101, 2673.
44. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 95, 11623.
45. Wilson, P. J.; Bradley, T. J.; Tozer, D. J. J. Chem. Phys. 2001, 115, 9233.
46. Schmider, H. L.; Becke, A. D. J. Chem. Phys. 1998, 108, 9624.
47. Lynch, B. J.; Fast, P. L.; Harris, M.; Truhlar, D. G. J. Phys. Chem. A 2000, 104, 4811.
48. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 6908.
49. Hoe, W.-M.; Cohen, A. J.; Handy, N. C. Chem. Phys. Lett. 2001, 341, 319.
50. Adamo, C.; Cossi, M.; Barone, V. THEOCHEM 1999, 493, 145.
51. Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
52. Krieger, J. B.; Chen, J.; Iafrate, G. J.; Savin, A. In Electron Correlations and Materials Properties; Gonis, A., Kioussis, N., Eds.; Plenum: New York, 1999; p 463.
53. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
54. Zhao, Y.; Gonzalez-Garcia, N.; Truhlar, D. G. J. Phys. Chem. A, in press.
55. Van Voorhis, T.; Scuseria, G. E. J. Chem. Phys. 1998, 109, 400.
56. Zhao, Y.; Truhlar, D. G. J. Chem. Theory Comput., submitted.
57. Lynch, B. J.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 1384.
58. Kahn, L. R.; Baybutt, P.; Truhlar, D. G. J. Chem. Phys. 1976, 65, 3826.
59. Krauss, M.; Stevens, W. J. Annu. Rev. Phys. Chem. 1984, 35, 357.
60. Krauss, M.; Stevens, W. J. Annu. Rev. Phys. Chem. 1984, 35, 357.
61. Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026.
62. Stevens, W. J.; Krauss, M.; Basch, H.; Jasien, P. G. Can. J. Chem. 1992, 70, 612.
63. Cundari, T. R.; Stevens, W. J. J. Chem. Chem. Phys. 1993, 98, 5555.
64. Wachters, A. J. H. Chem. Phys. 1970, 52, 1033.
65. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
66. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062.
67. Langhoff, S. R.; Pettersson, G. M. L.; Bauschlicher, C. W., Jr.; Partridge, H. J. Chem. Phys. 1987, 86, 268.
68. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284.
69. Eichkorn, K.; Weigend, F.; Treutler, O.; Ahlrichs, R. Theor. Chem. Acc. 1997, 97, 119.
70. Moore, C. E. Atomic Energy Levels; National Bureau of Standards, U.S. Government Printing Office: Washington, DC, 1949; Vols. I-III.
71. Herzberg, G. Spectra of Diatomic Molecules, 2nd ed.; D. Van Nostrand Company, Inc.: Princeton, NJ, 1950.
72. Balasubramanian, K. J. Phys. Chem. 1989, 93, 6585.
73. Spain, E. M.; Morse, M. D. J. Chem. Phys. 1992, 97, 4641.
74. Becke, A. D. J. Chem. Phys. 2002, 117, 6935.
75. Baerends, E. J.; Branchadell, V.; Sodupe, M. Chem. Phys. Lett. 1997, 265, 481.
76. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899.
77. Kelloe, V.; Sadlej, A. J. Chem. Phys. 1995, 103, 2991.
78. Langridge-Smith, P. R. R.; Morse, M. D.; Hansen, G. P.; Smalley, R. E. J. Chem. Phys. 1984, 80, 593.
79. Balasubramanian, K.; Ravimohan, C. J. Chem. Phys. 1990, 92, 3659.
80. Bauschlicher, C. W. J.; Partridge, H.; Langhoff, S. R.; Rosi, M. J. Chem. Phys. 1991, 95, 1057.
81. Van Zee, R. J.; Weltner, W. J. J. Chem. Phys. 1995, 103, 2762.
82. Diaconu, C. V.; Cho, A. E.; Doll, J. D.; Freeman, D. L. J. Chem. Phys. 2004, 121, 10026.
83. Bauschlicher, C. W. J.; Partridge, H.; Langhoff, S. R. Chem. Phys. Lett. 1992, 195, 360.
84. Boudreaux, E. A.; Baxter, E. Int. J. Quantum Chem. 2001, 85, 509.
85. Delley, B.; Freeman, A. J.; Ellis, D. E. Phys. Rev. Lett. 1983, 50, 488.
86. Boudreaux, E. A.; Baxter, E. Int. J. Quantum Chem. 2004, 100, 1170.
87. Baykara, N. A.; McMaster, B. N.; Salahub, D. R. Mol. Phys. 1984, 52, 891.
88. Goodgame, M. M.; Goddard, W. A., III. Phys. Rev. Lett. 1985, 54, 661.
89. Roos, B. O. Collect. Czech. Chem. Commun. 2003, 68, 265.
90. Bauschlicher, C. W. J.; Partridge, H. Chem. Phys. Lett. 1994, 231, 277.
91. Desmarais, N.; Reuse, F. A.; Khanna, S. N. J. Chem. Phys. 2000, 112, 5576.
92. Balasubramanian, K.; Zhu, K. J. Chem. Phys. 2002, 117, 4861.
93. Langhoff, S. R.; Bauschlicher, C. W. J. J. Chem. Phys. 1986, 84, 4485.
94. Sunil, K. K.; Jordan, K. D.; Raghavachari, K. J. Phys. Chem. 1985, 89, 9, 457.
95. Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2003, 107, 8996.
96. Perdew, J. P.; Schmidt, K. AIP Conf. Proc. 2001, 577, 1.
97. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. Phys. Rev. B2004, 69, 075102.
98. Genesis 28: 12-15.
99. Fuchs, M.; Bockstedten, M.; Pehlke, E.; Scheffler, M. Phys. Rev. B 1998, 51, 2134.