Dissociation potential curves of low-lying states in transition metal hydrides. 2. Hydrides of groups 3 and 5

Journal of Physical Chemistry A

Volumn 108, Issue 21, 2004, Pages 4707-4719

  Koseki, Shiro ^a   Ishihara, Yohei ^a   Fedorov, Dmitri G ^b   Umeda, Hiroaki ^b,c   Schmidt, Michael W ^d   Gordon, Mark S ^d  

^a Osaka Prefecture University   (Japan)

^b NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

^c Technol/Grid Technol Res Center   (Japan)

^d IOWA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EFFECTIVE CORE POTENTIAL (ECP); MULTICONFIGURATION SELF-CONSISTENT FIELDS (MCSCF); ROTATIONAL CONSTANTS; SECOND-ORDER CONFIGURATION INTERACTIONS (SOCI);

ALGORITHMS; DISSOCIATION; ELECTRONIC STRUCTURE; GROUND STATE; HAMILTONIANS; HYDRIDES; HYDROGEN; MATERIALS SCIENCE; MOLECULAR DYNAMICS; POLARIZATION; POTENTIAL ENERGY;

TRANSITION METAL COMPOUNDS;

EID: 2942567846     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp049839h     Document Type: Article

References (89)

1. J. Comput. Chem. 2002, 23, the 8th issue.
2. Ermler, W. C.; Ross, R. B.; Christiansen, P. A. Adv. Quantum Chem. 1988, 19, 139.
3. Yarkony, D. R. Int. Rev. Phys. Chem. 1992, 11, 195.
4. Hess, B. A.; Marian, C. M.; Peyerimhoff, S. D. In Modern Electronic Structure Theory; Yarkony, D. R., Ed.; World Scientific: Singapore, 1995; Part I, p 152.
5. Marian C. M. Problem Solving in Computational Molecular Science; Wilson, S., Deircksen G. H. F., Eds.; Dordrecht, Kluwer Academic: Dordrecht, The Netherlands, 1997; p 291.
6. Marian, C. M. Reviews in Computational Chemistry; Lipowitz, K. B., Boyd, D. B., Eds.; Wiley-VCH: New York, 2001; Vol. 17, p 99.
7. Fedorov, D. G.; Koseki, S.; Schmidt, M. W.; Gordon, M. S. Int. Rev. Phys. Chem. 2003, 22, 551.
8. Powell, D.; Brittain, R.; Vala, M. Chem. Phys. 1981, 58, 355.
9. (a) Bauschlicher, C. W.; Bagus, P. S.; Nelin, C. J. Chem. Phys. Lett. 1983, 101, 229.
10. (b) Langhoff, S. R.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1988, 89, 2160.
11. (c) Langhoff, S. R.; Bauschlicher, C. W., Jr. Astrophys. J. 1990, 349, 369.
12. Bauschlicher, C. W.; Langhoff, S. R. Acc. Chem. Res. 1989, 22, 103.
13. Dyke, J. M.; Gravenor, B. W.; Josland, G. D.; Lowis, R. A.; Morris, A. Mol. Phys. 1984, 53, 465.
14. Doetz, K. H.; Fischer, H.; Huffman, P.; Kreissl, F. R.; Schubert, U.; Weiss, K. Transition metal carbene complexes; Verlag Chemie: Deerfield Beach, FL, 1984.
15. Simard, B.; Mitchell, S. A.; Humphries, M. R.; Hackett, P. A. J. Mol. Spectrosc. 1988, 129, 186.
16. Armentrout, P. B.; Sunderlin, L. S. Acc. Chem. Res. 1989, 22, 315.
17. Merer, A. J. Annu. Rev. Phys. Chem. 1989, 40, 407.
18. Steimle, T. C.; Shirley, J. E.; Jung, K. Y.; Russon, L. R.; Scurlock, C. T. J. Mol. Spectrosc. 1990, 92, 4724.
19. Balasubramanian, K. J. Chem. Phys. 1990, 93, 8061 and references therein.
20. Gustavson, T.; Amiot, C.; Verges, J. J. Mol. Spectrosc. 1991, 145, 56.
21. Parshall, G. W.; Ittel, S. D. Homogeneous Catalysis; Wiley Inerscience: New York, 1992.
22. Fehlner, T. P. Inorganiometallic Chemistry; Plenum Press: New York, 1992.
23. Dyall, K. G. J. Chem. Phys. 1993, 98, 9678 and references therein.
24. Koseki, S.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. 1992, 96, 10768.
25. Koseki, S.; Gordon, M. S.; Schmidt, M. W.; Matsunaga, N. J. Phys. Chem. 1995, 99, 12764.
26. Matsunaga, N.; Koseki, S.; Gordon, M. S. J. Chem. Phys. 1996, 104, 7988.
27. eff(At) = 18870.
28. Koseki, S.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. 1998, 102, 10430.
29. Koseki, S.; Fedorov, D. G.; Schmidt, M. W.; Gordon, M. S. J. Phys. Chem. A 2001, 105, 8262.
30. Koseki, S.; Ishihara, Y.; Umeda, H.; Fedorov, D. G.; Gordon, M. S. J. Phys. Chem. A 2002, 106, 785.
31. Schmidt, M. W.; Baldridge, K. K.; Boatz, J. A.; Elbert, S. T.; Gordon, M. S.; Jensen, J. H.; Koseki, S.; Matsunaga, N.; Nguyen, K. A.; Su, S.; Windus, T. L.; Dupuis, M.; Montgomery, J. A., Jr. J. Comput. Chem. 1993, 14, 1347.
32. Fletcher, G. D.; Schmidt, M. W.; Gordon, M. S. Adv. Chem. Phys. 1999, 110, 267.
33. Ruedenberg, K.; Schmidt, M. W.; Dombek, M. M.; Elbert, S. T. Chem. Phys. 1982, 77, 41, 51, 65.
34. Schmidt, M. W.; Gordon, M. S. Annu. Rev. Phys. Chem. 1998, 49, 233.
35. Lengfield, B. A., III; Jafri, J. A.; Phillips, D. H.; Bauschlicher, C. W., Jr. J. Chem. Phys. 1981, 74, 6849.
36. 2, respectively.
37. The SOCI calculations in the ECP approaches for Group 5 hydrides include 684 225 configuration state functions and their spin-orbit matrices include 128 (VH), 240 (NbH), and 275 (TaH) adiabatic states. When the dsds active space is used, the number of configuration state function is 1 470 976 and the dimension of spin-orbit coupling matrices is 234. These numbers for Group 3 hydrides are 209 575 (configuration state functions), 168 (ScH), 204 (YH), and 250 (LaH).
38. Stevens, W. J.; Krauss, M. Chem. Phys. Lett. 1982, 86, 320.
39. Stevens, W. J.; Basch, H.; Krauss, M. J. Chem. Phys. 1984, 81, 6026.
40. Stevens, W. J.; Basch, H.; Krauss, M.; Jasien, P. Can. J. Chem. 1992, 70, 612.
41. Cundari, T. R.; Stevens, W. J. J. Chem. Phys. 1993, 98, 5555.
42. Ehlers, A. W.; Boehme, M.; Dapprich, S.; Gobbi, A.; Hoellwarth, A.; Jonas, V.; Koehler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111. (a) Exponents of 1.335, 0.835, and 0.591 are used for f functions on Sc, Y, and La, respectively. (b) Exponents of 1.751, 0.952, and 0.790 are used for f functions on V, Nb, and Ta, respectively.
43. The p exponent is 1.0 for hydrogen.
44. The effective nuclear charges of Sc, Y, and La atoms are set to 8.61, 184.86, and 803.7, respectively. Those of V, Nb, and Ta atoms are 10.58, 199.26, and 1049.74, respectively. See ref 26.
45. Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, Y.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, The Netherlands, 1984. The present study employs the basis sets consisting of three Gauss-type functions.
46. Three p exponents are set as (0.236, 0.059, 0.01475) on Sc, (0.212, 0.053, 0.01325) on Y, and (4.0, 1.0, 0.25) on H. Those are set as (0.284, 0.071, 0.01775) on V and (0.26, 0.065, 0.01625) on Nb and Ta, respectively. See refs 29 and 43.
47. Nakajima, T.; Hirao, K. Chem. Phys. Lett. 1999, 302, 383.
48. Fedorov, D. G.; Nakajima, T.; Hirao, K. Chem. Phys. Lett. 2001, 335, 183.
49. Colbert, D. T.; Miller, W. H. J. Chem. Phys. 1992, 96, 8061.
50. 5Φ.
51. Barone, V.; Adamo, C. Int. J. Quantum Chem. 1997, 61, 443.
52. Das, G. J. Chem. Phys. 1981, 74, 5766.
53. Walch, S. P.; Bauschlicher, C. W. J. Chem. Phys. 1983, 78, 4597.
54. Ohanessaian, G.; Goddard, W. A., III Acc. Chem. Res. 1990, 23, 386.
55. Bauschlicher, C. W.; Langhoff, S. R. Transition Metal Hydrides: Structure and Bonding; Dedieu, A., Ed.; VCH Publishers Inc.: New York, 1992; p 103.
56. Sallans, L.; Lane, K.; Squires, R. R.; Freiser, B. S. J. Am. Chem. Soc. 1985, 107, 4379.
57. Aristov, N. Ph.D. Thesis, University of California, Berkeley, 1986.
58. Moore, C. E. Atomic Energy Levels. In National Standard Reference Data Series; National Bureau of Standards: Washington, DC, 1949, 1952, 1958; Vols. I-III, No. 35.
59. When the larger active space is used in VH and TaH, orbital flip between the active and external spaces occurs in VH and TaH as the internuclear distance becomes shorter. Accordingly, such an active space could not be employed for VH and TaH.
60. Balasubramanian, K. J. Chem. Phys. 1990, 93, 8061.
61. Langhoff, S. R.; Pettersson, L. G. M.; Bauschlicher, C. W., Jr.; Partridge, H. J. Chem. Phys. 1987, 86, 268.
62. Das, K. K.; Balasubramanian, K. J. Mol. Spectrosc. 1990, 144, 245.
63. Siegbahn, P. E. M. Theor. Chim. Acta 1993, 86, 219.
64. Cheng, W.; Balasubramanian, K. J. Mol. Spectrosc. 1991, 149, 99.
65. Wittborn, C.; Wahlgren, U. Chem. Phys. 1995, 207, 357.
66. Anglada, J.; Bruna, P. J.; Peyerimhoff, S. D. Mol. Phys. 1989, 66, 541.
67. (a) Ram, R. S.; Bernath, P. F. J. Chem. Phys. 1996, 105, 2668.
68. (b) Ram, R. S.; Bernath, P. F. J. Mol. Spectrosc. 1997, 183, 263.
69. Balasubramanian, K.; Wang, J. Z. J. Mol. Spectrosc. 1989, 133, 82.
70. Guo, J.; Goodings, J. M. J. Mol. Struct. 2001, 549, 261.
71. Ram, S.; Bernath, P. F. J. Chem. Phys. 1994, 101, 9283.
72. Ram, R. S.; Bernath, P. F. J. Chem. Phys. 1996, 104, 6444.
73. Laerdahl, J. K.; Faegri, K., Jr.; Visscher, L.; Saue, T. J. Chem. Phys. 1998, 109, 10806.
74. Pyykkö, P. Chem. Rev. 1988, 88, 563.
75. Jakubek, Z. J.; Nakhate, S. G.; Simard, B.; Balfour, W. J. J. Mol. Spectrosc. 2002, 211, 135.
76. Jakubek, Z. J.; Simard, B.; Balfour, W. J. Chem. Phys. Lett. 2002, 351, 365.
77. Bernard, A.; Chevillard, J. J. Mol. Spectrosc. 2001, 205, 150.
78. Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Chem. Phys. 1993, 98, 4929.
79. Casarrubios, M.; Seijo, L. J. Chem. Phys. 1999, 110, 784.
80. Chong, D. P.; Langhoff, S. R.; Bauschlicher, C. W., Jr.; Walch, S. P.; Partridge, H. J. Chem. Phys. 1986, 85, 2850.
81. Kant, A.; Moon, K. A. High Temp. Sci. 1981, 14, 23.
82. Wang, X.; Chertihin, G. V.; Andrews, L. J. Phys. Chem. A 2002, 106, 9213.
83. Jeung, G. H.; Koutecky, J. J. Chem. Phys. 1988, 88, 3747.
84. Das, K. D.; Balasubramanian, K. Chem. Phys. Lett. 1990, 172, 372.
85. Wang, S. G.; Schwarz, W. H. E. J. Phys. Chem. 1995, 99, 11687.
86. Kuechle, W.; Dolg, M.; Stoll, H. J. Phys. Chem. A 1997, 101, 7128.
87. Hong, G.; Dolg, M.; Li, L. Chem. Phys. Lett. 2001, 334, 396.
88. Cao, X.; Dolg, M. J. Mol. Struct. 2002, 581, 139.
89. Bernath, P. F.; McLeod, S. J. Mol. Spectrosc. 2001, 207, 287.