On the dissociation energy of Ti(OH2)+. An MCSCF, CCSD(T), and DFT study

Canadian Journal of Chemistry

Volumn 74, Issue 10, 1996, Pages 1824-1829

  Irigoras, A ^a   Ugalde, J M ^a   Lopez, X ^a   Sarasola, C ^a  

^a UNIVERSITY OF THE BASQUE COUNTRY UPV EHU   (Spain)

Author keywords

Ab initio; Dissociation energy; Effective core potentials; Ion molecule complex; Transition metals

Indexed keywords

APPROXIMATION THEORY; BINDING ENERGY; CARRIER CONCENTRATION; CHEMICAL BONDS; DISSOCIATION; ELECTRON ENERGY LEVELS; ELECTRONIC STRUCTURE; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS;

COUPLED CLUSTER THEORY; EFFECTIVE CORE POTENTIALS; ELECTRON BASIS SETS; ION MOLECULE COMPLEX; MULTICONFIGURATIONAL SELF CONSISTENT FIELD THEORY; TWO DENSITY FUNCTIONAL THEORY BASED METHODS;

TITANIUM COMPOUNDS;

EID: 0030259921     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/v96-203     Document Type: Article

References (42)

1. T.F. Magnera, D.E. David, and J. Michl. J. Am. Chem. Soc. 111, 4100 (1989).
2. N.F. Dalleska, K. Honma, L.S. Sunderlin, and P.B Armentrout. J. Am. Chem. Soc. 116, 3519 (1994).
3. M. Rossi and C.W. Bauschlicher. J. Chem. Phys. 90, 7264 (1989).
4. E. Magnusson and N.W. Moriarty. J. Comput. Chem. 14, 961 (1993).
5. A.D. Becke. Phys. Rev. A: Gen. Phys. 38, 3098 (1988).
6. (a) J.P. Perdew and Y. Wang. Phys. Rev. B: Condens. Matter, 33, 8800 (1986);
7. (b) J.P. Perdew. Phys. Rev. B: Condens. Matter, 33, 8822 (1986); 34, 7406 (1986);
8. (b) J.P. Perdew. Phys. Rev. B: Condens. Matter, 33, 8822 (1986); 34, 7406 (1986);
9. (c) J.P. Perdew and Y. Wang. Phys. Rev. B: Condens. Matter, 45, 13244 (1992); J.P. Perdew. In Electronic structure of solids. Edited by P. Ziesche and H. Eischering. Akademie, Berlin. 1991; J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Phys. Rev. B: Condens. Matter, 46, 6671 (1992);
10. (c) J.P. Perdew and Y. Wang. Phys. Rev. B: Condens. Matter, 45, 13244 (1992); J.P. Perdew. In Electronic structure of solids. Edited by P. Ziesche and H. Eischering. Akademie, Berlin. 1991; J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Phys. Rev. B: Condens. Matter, 46, 6671 (1992);
11. (c) J.P. Perdew and Y. Wang. Phys. Rev. B: Condens. Matter, 45, 13244 (1992); J.P. Perdew. In Electronic structure of solids. Edited by P. Ziesche and H. Eischering. Akademie, Berlin. 1991; J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jackson, M.R. Pederson, D.J. Singh, and C. Fiolhais. Phys. Rev. B: Condens. Matter, 46, 6671 (1992);
12. (d) C. Lee, W. Yang, and R.G. Parr. Phys. Rev. B: Condens. Matter, 37, 785 (1988).
13. A. Ricca and C.W. Bauschlicher. J. Phys. Chem. 99, 9003 (1995).
14. A. Ricca and C.W. Bauschlicher. J. Phys. Chem. 98, 12899 (1994).
15. L.A. Eriksson, L.G.M. Petterson, P.E.M. Siegbahn, and U. Wahlgren. J. Phys. Chem. 102, 2 (1995).
16. S.F. Boys and F. Bernardi. Mol Phys. 19, 553 (1970); D.W. Schwenke and D.B. Truhlar. J. Chem. Phys. 82, 2418 (1985).
17. S.F. Boys and F. Bernardi. Mol Phys. 19, 553 (1970); D.W. Schwenke and D.B. Truhlar. J. Chem. Phys. 82, 2418 (1985).
18. (a) M. Dupuis, D. Spangler, and J.J. Wendoloski. NRCC software catalog. University of California, Berkeley, Calif. 1980. Program QG01.
19. (b) M.W. Schmidt, K.K. Baldridge, J.A. Boatz, J.H. Jensen, S. Koseki, M.S. Gordon, K.A. Nguyen, T.L. Windus, and S.T. Elbert. QCPE Bull. 10, 42 (1990).
20. M.J. Frisch, G.W. Trucks, M. Head-Gordon, P.M.W. Gill, M.W. Wong, J.B. Forseman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Repogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzales, R.L. Martin, D.J. Fox, D.J. Defrees, J. Baker, J.J.P. Steward, and J.A. Pople. Gaussian92/ DFT, Revision F.4. Gaussian, Inc., Pittsburgh, Pa. 1992.
21. A.D. Becke. J. Chem. Phys. 98, 5648 (1993).
22. J.C. Slater. Quantum theory of molecules and solids. Vol. 4. The self-consistent field for molecules and solids. McGraw-Hill, New York. 1974.
23. S.H. Vosko, L. Wilk, and M. Nusair. Can. J. Phys. 58, 1200 (1980).
24. C.W. Bauschlicher and P. Maitre, J. Phys. Chem. 99, 3444 (1995).
25. T.V. Russo, R.L. Martin, and P.J. Hay. J. Chem. Phys. 101, 7729 (1994).
26. T.H. Dunning and P.J. Hay. In Methods of electronic structure theory. Vol. 3. Edited hv H.F. Schaefer III. Plenum Press, Inc., New York. 1997. pp. 1-27.
27. F. Sim, D.R. Salahub, S. Chim, and M. Dupuis. J. Chem. Phys. 95, 4317 (1991); N. Godbout, D.R. Salahub, J. Andzelm, and E. Wimmer. Can. J. Chem. 70, 560 (1992).
28. F. Sim, D.R. Salahub, S. Chim, and M. Dupuis. J. Chem. Phys. 95, 4317 (1991); N. Godbout, D.R. Salahub, J. Andzelm, and E. Wimmer. Can. J. Chem. 70, 560 (1992).
29. A. Schäfer, C. Hurbert, and R. Ahlrichs. J. Chem. Phys. 100, 5829 (1994).
30. A.J. Wachters. J. Chem. Phys. 52, 1033 (1970).
31. P.J. Hay. J. Chem. Phys. 66, 4377 (1971).
32. J.S. Krishnan, J.S. Binkley, P.v.R. Schleyer, and J.A. Pople. J. Chem. Phys. 72, 650 (1980).
33. W.J. Stevens, M. Krauss, H. Basch, and P.G. Jasien. Can. J. Chem. 70, 612 (1992).
34. B.H. Botch, T.H. Dunning, and J.F. Harrison. J. Chem. Phys. 75, 3466 (1981).
35. R.O. Jones and O. Gunnarson. Rev. Mod. Phys. 61, 689 (1989).
36. C.E. Moore. Atomic energy levels. National Bureau of Standards, Washington, D.C. 1952; Natl. Bur. Stand. Circ. 2, 3, 467 (1959).
37. C.E. Moore. Atomic energy levels. National Bureau of Standards, Washington, D.C. 1952; Natl. Bur. Stand. Circ. 2, 3, 467 (1959).
38. K. Raghavachari and G.W. Trucks. J. Chem. Phys. 91, 2457 (1989).
39. V. Jonas and W. Thiel. J. Chem. Phys. 102, 8474 (1995).
40. J. Belbere, W.B. Person, and K. Szczepaniak. J. Phys. Chem. 99, 10705 (1995).
41. E. Ruiz, D. Salahub, and A. Vela. J. Am. Chem. Soc. 117, 1141 (1995).
42. B.C. Guo, K.P. Kerns, and A.W. Castleman, Jr. J. Phys. Chem. 96, 4879 (1992).