An ab initio correlated study of the potential energy surface for the HOBr.H2O complex

Journal of Chemical Physics

Volumn 121, Issue 1, 2004, Pages 141-148

  Santos, Cristina Maria P ^a   Faria, Roberto ^a   Machado, Sérgio P ^a   De Almeida, Wagner B ^b  

^a FEDERAL UNIVERSITY OF RIO DE JANEIRO   (Brazil)

^b FEDERAL UNIVERSITY OF MINAS GERAIS   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL BONDS; COMPUTATIONAL GEOMETRY; CORRELATION METHODS; DISPERSIONS; ELECTRONS; HARMONIC ANALYSIS; MONOMERS; OPTIMIZATION; PERTURBATION TECHNIQUES; POLARIZATION; POTENTIAL ENERGY;

COUPLED CLUSTER WITH SINGLE AND DOUBLE EXCITATIONS (CCSD); INTRINSIC REACTION COORDINATE (IRC); POTENTIAL ENERGY SURFACE (PES); TRANSITION STATES (TS);

COMPLEXATION;

EID: 3142705849     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1755191     Document Type: Article

References (42)

1. S. S. Xantheas and T. H. Dunning, Jr., J. Chem. Phys. 99, 8774 (1993).
2. K. Liu, J. D. Cruzan, and R. J. Saykally, Science 271, 929 (1996).
3. P. Cabral do Couto, R. C. Guedes, J. A. Martinho Simões, and B. J. Costa Cabral, J. Chem. Phys. 119, 7344 (2003).
4. V. Vaida and J. E. Headrick, J. Phys. Chem. A 104, 5401 (2000).
5. G. P. Brasseur, J. J. Orlando, and G. S. Tyndall, Atmospheric Chemistry and Global Change (Oxford University Press, New York, 1999).
6. M. J. Molina and F. S. Rowland, Nature (London) 249, 810 (1974).
7. S. C. Wofsy, M. B. McElroy, and Y. L. Yung, Geophys. Res. Lett. 2, 215 (1975).
8. C. T. McElroy, C. A. McLinden, and J. C. McConnell, Nature (London) 397, 338 (1999).
9. T. S. Dibble and J. S. Francisco, J. Phys. Chem. 99, 1919 (1995).
10. M. Ortiz-Repiso and R. Escribano, J. Phys. Chem. A 104, 600 (2000).
11. L. M. Ying and X. S. Zhao, J. Phys. Chem. A 101, 3569 (1997).
12. C. M. P. Santos, R. B. Faria, W. B. De Almeida, J. O. Machuca-Herrera, and S. P. Machado, Can. J. Chem. 81, 961 (2003).
13. C. Møller and M. S. Plesset, Phys. Rev. 46, 618 (1934).
14. R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980).
15. A. D. McLean and G. S. Chandler, J. Chem. Phys. 72, 5639 (1980).
16. R. C. Binning Jr. and L. A. Curtiss, J. Comput. Chem. 11, 1206 (1990).
17. L. A. Curtiss, M. P. McGrath, J.-P. Blandeau, N. E. Davis, R. C. Binning, Jr., and L. Random, J. Comput. Phys. 103, 6104 (1995).
18. M. P. McGrath and L. Radom, J. Chem. Phys. 94, 511 (1991).
19. A. Szabo and N. S. Ostlund, Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory (Dover, New York, 1996).
20. R. J. Bartlett and J. F. Stanton, in Reviews in Computational Chemistry, Applications of Post-Hartree-Fock Methods, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1994), Chap. 3, Vol. 5.
21. H. B. Jansen and P. Ros, Chem. Phys. Lett. 3, 140 (1969).
22. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
23. F. B. van Duijneveldt and J. H. van Lenthe, Chem. Rev. (Washington, D.C.) 94, 1873 (1994).
24. S. M. Resende, W. B. De Almeida, J. G. C. M. van Duijneveldt van de Rijdt, and F. B. van Duijneveldt, J. Chem. Phys. 115, 2476 (2001).
25. C. Gonzalez and H. B. Schlegel, J. Chem. Phys. 90, 2154 (1989).
26. C. Gonzalez and H. B. Schlegel, J. Phys. Chem. 94, 5523 (1990).
27. M. J. Frisch, G. W. Trucks, H. B. Schlegel, et al. GAUSSIAN 98, Revision A.6, Gaussian, Inc., Pittsburgh PA, 1998.
28. C. M. P. Santos, Ph.D. Thesis (Institute de Química-UFRJ, Rio de Janeiro, 2001).
29. T. R. Dyke, K. M. Mack, and J. S. Muenter, J. Chem. Phys. 66, 498 (1977).
30. D. Feller, J. Chem. Phys. 96, 6104 (1992).
31. T. H. Dunning, J. Phys. Chem. A 104, 9062 (2000).
32. H. C. W. Tso, D. J. W. Geldart, and P. Chýlek, J. Chem. Phys. 108, 5319 (1998).
33. C. Sandorfy, J. Mol. Struct. 614, 365 (2002).
34. K. S. Kim, B. J. Mhin, U-S. Choi, and K. Lee, J. Chem. Phys. 97, 6649 (1992).
35. W. B. De Almeida, Annals of the XII Brazilian Symposium on Theoretical Chemistry (SBQT), pp. 170 (Caxambu, Brazil, 2003).
36. H. A. De Abreu, Ph.D. Thesis (Departamento de Química-UFMG, Belo Horizonte, 2004).
37. H. A. De Abreu, H. A. Duarte, E. S. Xavier, W. R. Rocha, H. F. Dos Santos, and W. B. De Almeida (unpublished).
38. W. S. Benedict, N. Gailar, and E. K. Plyer, J. Chem. Phys. 24, 1139 (1956).
39. M. E. Jacox, J. Phys. Chem. Ref. Data, Monograph No. 3. (1994).
40. Y. Koga, H. Takeo, S. Kondo, M. Sugie, C. Matsumura, G. A. McRae, and E. A. Cohen, J. Mol. Spectrosc. 138, 467 (1989).
41. G. A. McRae and E. A. Cohen, J. Mol. Spectrosc. 139, 369 (1990).
42. E. A. Cohen, G. A. McRae, T. L. Tan, R. R. Friedl, J. W. C. Johns, and M. Noel, J. Mol. Spectrosc. 173, 55 (1995).