Successive OH binding energies of M(OH)n+ for n = 1-3 and M = Sc, Ti, V, Co, Ni, and Cu

Journal of Physical Chemistry A

Volumn 101, Issue 47, 1997, Pages 8949-8955

  Ricca, Alessandra ^a   Bauschlicher Jr , Charles W ^a  

^a NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COBALT COMPOUNDS; COMPUTATIONAL METHODS; DISSOCIATION; ELECTROSTATICS; ION BEAMS; PHOTOCHEMICAL REACTIONS; SCANDIUM COMPOUNDS; TITANIUM COMPOUNDS; VANADIUM COMPOUNDS;

PHOTODISSOCIATION; ZERO POINT ENERGIES;

BINDING ENERGY;

EID: 0031275701     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972531o     Document Type: Article

References (33)

1. Bauschlicher, C. W.; Partridge, H. Chem. Phys. Lett. 1997, 272, 127.
2. Crellin, K. C.; Beauchamp, J. L.; Goddard, W. A.; Geribaldi, S.; Decouzon, M. Preprint communicated to the authors.
3. Magnera, T. F.; David, D. E.; Michl, J. J. Am. Chem. Soc. 1989, 111, 4100.
4. Clemmer, D. E.; Aristov, N.; Armentrout, P. B. J. Phys. Chem. 1993, 97, 544.
5. Clemmer, D. E.; Chen, Y.-M.; Aristov, N.; Armentrout, P. B. J. Phys. Chem. 1994, 98, 7538.
6. Chen, Y.-M.; Clemmer, D. E.; Armentrout, P. B. J. Am. Chem. Soc. 1994, 116, 7815.
7. Clemmer, D. E.; Armentrout, P. B. Described by Armentrout, P. B., Kickel, B. L., In Organometallic Ion Chemistry (Understanding Chemical Reactivity, Vol. 15); Freiser, B. S., Ed.; Kluwer Academic Publishers: Dordrecht, 1996.
8. Cassady, C. J.; Freiser, B. S. J. Am. Chem. Soc. 1984, 106, 6176.
9. Stephens, P. J.; Devlin, F. J.; Chablowski, C. F.; Frisch, M. J. J. Phys. Chem. 1994, 98, 11623.
10. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
11. Bartlett, R. J. Annu. Rev. Phys. Chem. 1981, 32, 359.
12. Raghavachari, K.; Trucks, G. W.; Pople, J. A.; Head-Gordon, M. Chem. Phys. Lett. 1989, 157, 479.
13. Knowles, P. J.; Hampel, C.; Werner, H.-J. J. Chem. Phys. 1993, 99, 5219.
14. Watts, J. D.; Gauss, J.; Bartlett, R. J. J. Chem. Phys. 1993, 98, 8718.
15. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
16. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
17. Dunning, T. H. J. Chem. Phys. 1970, 53, 2823.
18. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
19. Dunning, T. H. J. Chem. Phys. 1989, 90, 1007.
20. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. J. Chem. Phvs. 1992, 96, 6796.
21. Almlöf, J.; Taylor, P. R. J. Chem. Phys. 1987, 86, 4070.
22. Bauschlicher, C. W.; Taylor, P. R. Theor. Chim. Acta 1993, 86, 13.
23. Bauschlicher, C. W. Theor. Chim. Acta 1995, 92, 183.
24. MOLPRO 96 is a package of ab initio programs written by Werner, H.-J.; Knowles, P. J. with contributions from Almlöf, J.; Amos, R. D.; Deegan, M. J. O.; Elbert, S. T.; Hampel, C.; Meyer, W.; Peterson, K.; Pitzer, R.; Stone, A. J.; Taylor, P. R. The closed-shell CCSD program is described in: Hampel, C.; Peterson, K.; Werner, H.-J. Chem. Phys. Lett. 1992, 190, 1.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussiun 94, Revision D. I; Gaussian, Inc.: Pittsburgh, PA, 1995.
26. Moore, C. E. Atomic energy levels; U.S. Natl. Bur. Stand. (US) circ. 467; 1949.
27. Lee, T. J.; Scuseria, G. E. Achieving Chemical Accuracy with Coupled-Cluster Theory, In Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff. S. R., Ed; (Kluwer Academic Publishers: Dordrecht, 1995; pp 47-108.
28. Thomas, J. L. C.; Bauschlicher, C. W.; Hall, M. B. J. Phys. Chem., in press.
29. Ricca, A.; Bauschlicher, C. W. J. Phys. Chem. 1995, 99, 9003.
30. Ricca, A.; Bauschlicher. C. W. J. Phys. Chem. 1994, 98, 12899.
31. Raghavachari, K.; Trucks, G. W. J. Chem. Phys. 1989, 91, 1062.
32. Frisch, M. J.; Pople, J. A.; Binkley, J. S. J. Chem. Phys. 1984, 80, 3265.
33. Bauschlicher, C. W.; Langhoff, S. R.; Partridge. H. J. Chem. Phys. 1991, 94, 2068.