Assessment of density functional theory methods for the computation of heats of formation and ionization potentials of systems containing third row transition metals

Journal of Physical Chemistry A

Volumn 111, Issue 27, 2007, Pages 6044-6053

  Riley, Kevin E ^a   Merz Jr , Kenneth M ^a  

^a University of Florida   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

HEATS OF FORMATION; IONIZATION POTENTIALS; THIRD ROW TRANSITION METALS;

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; HEATING; IONIZATION; TITANIUM COMPOUNDS; ZINC COMPOUNDS;

TRANSITION METALS;

ION; TRANSITION ELEMENT;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; HEAT; QUANTUM THEORY; THERMODYNAMICS;

HEAT; IONS; MODELS, CHEMICAL; QUANTUM THEORY; THERMODYNAMICS; TRANSITION ELEMENTS;

EID: 34547284782     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0705931     Document Type: Article

References (63)

1. Perdew, J. P.; Schmidt, K. AIP Conf. Proc 2001, 577, 1.
2. Mattsson, A. E. Science 2002, 298, 759.
3. Seidl, M.; Perdew, J. P.; Kurth, S. Phys. Rev. Lett. 2000, 84, 5070.
4. Seidl, M.; Perdew, J. P.; Kurth, S. Phys. Rev. A 2000, 62, art. no.
5. Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 11127.
6. Görling, A.; Trickey, S. B.; Gisdakis, P.; Rösch, N. A Critical Assessment of Density Functional Theory with Regard to Applications in Organometallic Chemistry; Springer-Verlag: Berlin 1999; Vol. 4.
7. Hehre, W. J.; Ditchfie, R.; Pople, J. a. J. Chem. Phys. 1972, 56, 2257.
8. Schafer, a.; Horn, H.; Ahlrichs, R. J. Chem. Phys. 1992, 97, 2571.
9. Schafer, a.; Huber, C.; Ahlrichs, R. J. Chem. Phys. 1994, 100, 5829.
10. Atanasov, M., Comba, P.; Daul, C. A. J. Phys. Chem. A 2006, 110, 13332.
11. Bonifassi, P.; Ray, P. C.; Leszczynski, J. Chem. Phys. Lett. 2006, 431, 321.
12. Rusanova, J.; Rusanov, E.; Gorelsky, S. I.; Christendat, D.; Popescu, R.; Farah, A. A.; Beaulac, R.; Reber, C.; Lever, A. B. P. Inorg. Chem. 2006, 45, 6246.
13. Zampella, G.; Greco, C.; Fantucci, P.; De Gioia, L. Inorg. Chem. 2006, 45, 4109.
14. Zuilhof, H.; Morokuma, K. Org. Lett. 2003, 5, 3081.
15. Furche, F.; Perdew, J. P. J. Chem. Phys. 2006, 124, 044103.
16. Cundari, T. R.; Leza, H. A. R.; Grimes, T.; Steyl, G.; Waters, A.; Wilson, A. K. Chem. Phys. Lett. 2005, 401, 58.
17. Glukhovtsev, M. N.; Bach, R. D.; Nagel, C. J. J. Phys. Chem. A 1997, 101, 316.
18. Bach, R. D.; Shobe, D. S.; Schlegel, H. B.; Nagel, C. J. J. Phys. Chem. 1996, 100, 8770.
19. Barone, V.; Adamo, C. Int. J. Quantum Chem. 1997, 61, 443.
20. Barone, V.; Adamo, C.; Mele, F. Chem. Phys. Letters 1996, 249, 290.
21. Wang, S. G.; Schwarz, W. H. E. J. Chem. Phys. 1998, 109, 7252.
22. Schwarz, W. H. E.; Wang, S. G.; Scheurer, P. Abstr. Pap. Am. Chem. Soc. 2000, 220, U501.
23. Schultz, N. E.; Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2005, 109, 4388.
24. Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 124, 224105.
25. Weigend, F.; Furche, F.; Ahlrichs, R. J. Chem. Phys. 2003, 119, 12753.
26. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Chesseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Forseman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; AlLoham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03; Gaussian Inc.: Wallingford, CT, 2003.
27. Ochterski, J. W. Themoehemistry in Gaussian 2000.
28. Riley, K. E.; Op't Holt, B. T.; Merz, K. M. Journal of Chemical Theory and Computation 2007, 3, 407.
29. Friesner, R. A.; Knoll, E. H.; Cao, Y. J. Chem. Phys. 2006, 125, 124107.
30. Knoll, E. H.; Friesner, R. A. J. Phys. Chem. B. 2006, 110, 18787.
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.; Chevary, J. a.; Vosko, S. H.; Jackson, K. a.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
34. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
35. Adamo, C.; Barone, V. J. J. Chem. Phys. 1998, 108, 664.
36. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
37. Stephens, P. J.; Devlin, F. J.; Chabalowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
38. Hertwig, R. H.; Koch, W. Chem. Phys. Lett. 1997, 268, 345.
39. Adamo, C.; Barone, V. Chem. Phys. Lett. 1998, 298, 113.
40. Adamo, C.; Barone, V. J. Chem. Phys. 1999, 110, 6158.
41. Schmider, H. L.; Becke, A. D. J. Chem. Phys. 1998, 108, 9624.
42. Staroverov, V. N.; Scuseria, G. E.; Tao, J.; Perdew, J. P. J. Chem. Phys. 2003, 119, 12129.
43. Tao, J.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Phys. Rev. Lett. 2003, 91, 146401.
44. Rey, J.; Savin, A. Int. J. Quantum Chem. 1998, 69, 581.
45. 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.
46. Toulouse, J.; Savin, A.; Adamo, C. J. Chem. Phys. 2002, 117, 10465.
47. Becke, A. D. J. Chem. Phys. 1996, 104, 1040.
48. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. Phys. Chem. Chem. Phys. 2005, 7, 43.
49. Zhao, Y.; Lynch, B. J.; Truhlar, D. G. J. Phys. Chem. A 2004, 108, 2715.
50. Chen, Y. M.; Clemmer, D. E.; Armentrout, P. B. J. Chem. Phys. 1991, 95, 1228.
51. Yungman, V. S. Wiley: New York, 1999; Vol. 4-6.
52. Barin, I. VCH: Weinheim 1989.
53. Mallard, W. G.; Linstrom, P. J. NIST Chemistry WebBook; NIST Standard Reference Database Number 69; National Institute of Standards and Technology: Gaitherburg, MD, 2000.
54. Binnewies, M.; Milke, E. Wiley-VCH: Weinheim, Germany, 1999.
55. Chase, M. W.; Davies, C. A.; Downey, J. R.; Frurip, D.; J.; McDonald, R. A.; Syverud, A. N. JANAF Thermochemical Tables, 3rd ed.; 1985; Vol. 14, Supp. No. 1.
56. Ebbinghaus, B. B. Combust. Flame 1995, 101, 311.
57. Espelid, O.; Borve, K. J. J. Phys. Chem. A 1997, 101, 9449.
58. Sunderlin, L. S.; Wang, D. N.; Squires, R. R. J. Am. Chem. Soc. 1992, 114, 2788.
59. Hildenbrand, D. L.; LAU, K. H. J. Chem. Phys. 1995, 102, 3769.
60. Morse, M. D. Chem. Rev. 1986, 86, 1049.
61. Rohlfing, E. a.; Cox, D. M.; Kaldor, a.; Johnson, K. H. J. Chem. Phys. 1984, 81, 3846.
62. Lide, D. CRC Handbook of Chemistry and Physics; CRC: Boca Raton, FL, 1991.
63. Clemmer, D. E.; Dalleska, N. F.; Armentrout, P. B. J. Chem. Phys. 1991, 95, 7263.