Electronic structure study of the N2O isomers using post-Hartree-Fock and density functional theory calculations

Journal of Physical Chemistry A

Volumn 104, Issue 6, 2000, Pages 1304-1310

  Wang, Feng ^a   Harcourt, Richard D ^a  

^a UNIVERSITY OF MELBOURNE   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0034677571     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9930088     Document Type: Article

References (50)

1. Hohenberg, P.; Kohn, W. Phys. Rev. B 1964, 136, 864.
2. Kohn, W.; Sham, L. J. Phys. Rev. A 1965, 140, 1133.
3. Andzelm, J.; Wimmer, E. J. Chem. Phys. 1992, 96, 1280.
4. Becke, A. D. J. Chem. Phys. 1988, 88, 2574.
5. Perdew, J. P. Phys. Rev. B 1992, 46, 6671.
6. Lee, C.; Parr, R. G.; Yang, W. Phys. Rev. B 1988, 37, 785.
7. Remsen, L. G.; Pagel, M. A.; McCormick, C. I.; Fiamengo, S. A.; Sexton, G.; Neuwelt, E. A. Anesth Analg. (N.Y.) 1999, 88, 559.
8. Alm, J.; Saarnio, S.; Nykanen, H.; Silvola, J.; Martikainen, P. J. Biogeochemistry 1999, 44, 163.
9. Rahn, T.; Zhang, H.; Wahlen, M.; Black, G. A. Geophys. Res. Lett. 1998, 25, 4489.
10. Liu, H.; Gibbs, B. M. Fuel 1998, 77, 1579.
11. Chakraborty, D.; Lin, M. C. J. Phys. Chem. A 1999, 103, 601.
12. Yan, G.; Xian, H.; Xie, D. Chem. Phys. Lett. 1997, 271, 157.
13. Zuniga, J.; Alacid, M.; Bastida, A.; Requena, A. J. Chem. Phys. 1996, 105, 6099.
14. Harcourt, R. D. THEOCHEM 1995, 342, 51.
15. Harcourt, R. D.; Hall, N. THEOCHEM 1995, 342, 59;
16. Harcourt, R. D.; Hall, N. THEOCHEM 1996, 569, 217.
17. Maki, A. G.; Wells, J. S.; Vanek, M. D. J. Mol. Spectrosc. 1989, 138, 84.
18. Teffo, J.-L.; Chendin, A. J. Mol. Spectrosc. 1989, 135, 389.
19. Hishikawa, A.; Iwamae, A.; Hoshina, K.; Kono, M.; Yamanouchi, K. Res. Chem. Intermed. 1998, 24, 765.
20. Allen, W. D.; Yamaguchi, Y.; Csaszar, A. G.; Clabo, D. A., Jr.; Remington, R. B.; Schaefer, H. F., III Chem. Phys. 1990, 145, 427.
21. Martin, J. M. L.; Taylor, P. R.; Lee, T. J. Chem. Phys. Lett. 1993, 205, 535.
22. Martin, J. M. L. J. Chem. Phys. 1994, 100, 8186.
23. Nakamura, H.; Kato, S. Chem. Phys. Lett. 1998, 297, 187.
24. Csazer, A. G. J. Phys. Chem. 1994, 98, 8823.
25. Campargue, A.; Permogorov, D.; Bach, M.; Temsamani, M. A.; Auwera, J. V.; Herman, M.; Fujii, M. J. Chem. Phys. 1999, 103, 5931.
26. Zuniga, J.; Alacid, M.; Bastida, A.; Carvajal, F. J.; Requena, A. J. Chem. Phys. 1999, 110, 6339.
27. Trogley, W. C. Coord. Chem. Rev. 1999, 187, 303.
28. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
29. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
30. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
31. Widmark, P. O.; Malmquist, P. A.; Roos, B. Theor. Chim. Acta 1990, 77, 291.
32. Wang, F.; Larkins, F. P. J. Phys. B: At. Mol. Phys. 1998, 31, 3789.
33. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
34. Dunlap, B. I.; Connolly, J. W. D.; Sabin, J. R. J. Chem. Phys. 1979, 71, 4993.
35. MOLPRO (1996) is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning, M. J. O. Deegan, F. Ecket, S. T. Elbert, C. Hampel, R. Lindlh, W. Meyer, A. Nicklass, K. Peterson, R. Pitzer, A. J. Stone, P. R. Taylor, M. E. Mura, P. Pulay, M. Schuetz, H. Stoll, T. Thorsteinsson, and D. L. Cooper.
36. UniChem 4.0, Chemistry Codes; Oxford Molecular Group: Oxford, 1997.
37. Schulz, A. Private communication, 1998.
38. (a) Galbraith, J. M.; Schaefer, H. F., III. J. Am. Chem. Soc. 1996, 118, 4860.
39. 2 in eq 14 of ref 37a.
40. Foreman, J. B.; Frisch, Æ. Exploring Chemistry with Electronic Structure Methods; Gaussian, Inc.: Pittsburgh, PA, 1996.
41. Kobayashi, M.; Suzuki, I. J. Mol. Spectrosc. 1987, 125, 24.
42. Pliva, J. J. Mol. Spectrosc. 1968, 27, 461.
43. Klapötke, T. M.; Schulz, A. Chem. Ber. 1995, 128, 201.
44. Klapötke, T. M.; Schulz, A.; Harcourt, R. D. Quantum mechanical method in main group chemistry; Wiley: New York, 1998.
45. Crawford, M.-J.; Klapötke, T. M. Inorg. Chem. 1999, 38, 3009.
46. Wang, F.; Brunger, M. J. Manuscript in preparation.
47. Huber, K. P.; Herzberg, G. Molecular Spectra and Molecular Structure. IV. Constants of Diatomic Molecules; Van Nostrand Reinhold Company, Inc.: Toronto, 1979.
48. Harcourt, R. D. THEOCHEM 1991, 229, 39;
49. Harcourt, R. D. THEOCHEM 1992, 259, 155;
50. Harcourt, R. D. THEOCHEM 1997, 398, 93.