Potential energy function and vibrational states of HN3 and DN3

Molecular Physics

Volumn 93, Issue 6, 1998, Pages 853-865

  Rosenstock, Matthias ^a   Rosmus, Pavel ^a   Reinsch, Ernst Albert ^b   Treutler, Oliver ^c   Carter, Stuart ^c   Handy, Nicholas C ^c  

^a UNIVERSITÉ GUSTAVE EIFFEL   (France)

^b GOETHE UNIVERSITY   (Germany)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 85047698012     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268979809482271     Document Type: Article

References (67)

1. Herzberg, G., Patat, F, and Verleger, H., 1935, Z. Elektrochem., 41, 522.
2. Winnewisser, B. P., 1985, Molecular Spectrsocopy Modern Research, Vol. III, edited by K. N. Rao (New York: Academic Press).
3. Winnewisser, B. P., 1980, J. molec. Spectrosc., 82, 220.
4. Winnewisser, M., and Cook, R.L., 1964, J. chem. Phys., 41, 999.
5. Kewley, R., Sastry, K.V.L.N., and Winnewisser, M., 1964, J. molec. Spectrosc., 12, 387.
6. Bendtsen, J., and Winnewisser, M., 1975, Chem. Phys. Lett., 33, 141.
7. Bendtsen, J., and Winnewisser, M., 1979, Chem. Phys., 40, 359.
8. Krakow, B., Lord, R. C., and Neely, G. O., 1968, J. molec. Spectrosc., 27, 148.
9. Bendtsen, J., 1977, J. Raman Spectrosc., 6, 306.
10. Carlotti, M., Di Lonardo, G., Galloni, G., and Trombetti, A., 1971, Trans. Faraday Soc., 67, 2852.
11. Yamada, K., and Takami, M., 1980, J. molec. Spectrosc., 84, 431.
12. White, K. J., and Cook, R. L., 1967, J. chem. Phys., 46, 143.
13. Eyster, E. H., 1940, J. chem. Phys., 8, 135.
14. Dows, D.A., and Pimentel, G. C., 1955, J. chem. Phys., 23, 1258.
15. Moore, C. B., and Rosengren, K., 1966, J. chem. Phys., 44, 4108.
16. Levine, D. M., and Dows, D. A., 1967, J. chem. Phys., 46, 1168.
17. Bendtsen, J., and Nicolaisen, F. M., 1986, J. molec. Spectrosc., 119, 456.
18. Hegelund, F., and Bendtsen, J., 1987, J. molec. Spectrosc., 124, 306.
19. Bendtsen, J., and Nicolaisen, F. M., 1989, J. molec. Spectrosc., 133, 193.
20. Bendtsen, J., Hegelund, F., and Nicolaisen, F. M., 1986, J. molec. Spectrosc., 118, 121.
21. Bendtsen, J., and Nicolaisen, F. M., 1992, J. molec. Spectrosc., 152, 101.
22. Bendtsen, J., and Guelachvili, G., 1994, J. molec. Spectrosc., 165, 159.
23. Bendtsen, J., 1980, J. Raman Spectrosc., 9, 162.
24. Hansen, C. S., Bendtsen, J., and Nicolaisen, F. M., 1996, J. molec. Spectrosc., 175, 239.
25. Bendtsen, J., Hegelund, F., and Nicolaisen, F., 1988, J. molec. Spectrosc., 128, 309.
26. Bendtsen, J., and Nicolaisen, F., 1991, J. molec. Spectrosc., 145, 123.
27. Bendtsen, J., and Guelachvili, G., 1984, J. molec. Spectrosc., 107, 385.
28. Yamada, K., 1980, J. molec. Spectrosc., 81, 139.
29. Alexander, M. H., Werner, H.-J., and Dagdigian, P. J., 1988, J. chem. Phys., 89, 1388.
30. Alexander, M. H., Werner, H.-J., Hemmer, T., and Knowles, P. J., 1990, J. chem. Phys., 93, 3307.
31. Yarkony, D. J., 1990, J. chem. Phys., 92, 320.
32. Otto, M., Lotz, S. D., and Frenking, G., 1992, Inorg. Chem., 31, 3647 and references therein.
33. Meier, U., and Staemmler, V., 1991, J. chem. Phys., 95, 6111.
34. Lievin, J., Breulet, J., and Verhaegen, G., 1979, Theor. Chem. Acta, 52, 75.
35. Sevin, A., LeRoux, J. P., Bigot, B., and Devaquet, A., 1980, Chem. Phys., 45, 305.
36. Harrison, S. W., Fischer, C. R., and Kemmey, P. J., 1981, Chem. Phys. Lett., 43, 913.
37. Purvis, G.D., and Bartlett, R. J., 1982, J. chem. Phys., 76, 1910.
38. Raghavachari, K., Trucks, G. W., Pople, J. A., and Head-Gordon, M., 1989, Chem. Phys. Lett., 157, 479.
39. Dunning, T. H., 1989, J. chem. Phys., 90, 1007.
40. MOLPRO is a package of ab initio programs written by H.-J. Werner, P. J. Knowles, with contributions of J. Almlöf, R. D. Amos, M. J. O. Deegan, S. T. Elbert, C. Hampel, W. Meyer, K. Peterson, R. Pitzer, A. J. Stone, and P. R. Taylor.
41. Hohenberg, P., and Kohn, W., 1964, Phys. Rev. B, 136, 864
42. Kohn W., and Sham, L. J., 1965, Phys. Rev. A, 140, 1133.
43. Stevens, P. J., Devlin, F. J., Chabalowski, C. F., and Frisch, M. J., 1994, J. phys. Chem., 98, 11 623.
44. Becke, A. D., 1993, J. chem. Phys., 98, 5648.
45. Dirac, P. A. M., 1930, Proc. Cambridge phil. Soc., 26, 376
46. Slater, J. C., 1951, Phys. Rev., 81, 385.
47. Becke, A. D., 1988, Phys. Rev. A, 38, 3098.
48. Vosko, S. H., Wilk, L., and Nusair, M., 1980, Can. J. Phys., 58, 1200.
49. Lee, C., Yang, W., and Parr, R. G., 1988, Phys. Rev. B, 37, 785.
50. Perdew, J. P., and Zunger, A., 1981, Phys. Rev. B, 23, 5048.
51. Perdew, J. P., and Wang, Y., 1992, Phys. Rev. B, 45, 13 244.
52. Perdew, J. P., 1986, Phys. Rev. B, 33, 8822
53. 1986, Phys. Rev. B., 34, 7406(E).
54. Gill, P.M.W., 1996, Molec. Phys., 89, 433.
55. Johnson, B. G., Gill, P. M. W., Head-Gordon, M., White, C. A., Baker, J., Maurice, D. R., Adamson, R. D., Adams, T. R., and Oumi, M., 1996, Q-Chem 1.0 (Pittsburgh, USA: Q-Chem Inc.).
56. Krishnan, R., Binkley, J. S., Seeger, R., and Popler, J. A., 1980, J. chem. Phys., 72, 650
57. Clark, T., Chandrasekhar, J., and Schleyer, P. v. R., 1983, J. Comput. Chem., 4, 294.
58. Gill, P.M.W., Johnson, B.G., and Pople, J. A., 1993, Chem. Phys. Lett., 209, 506.
59. Dressler, S., and Thiel, W., 1997, Chem. Phys. Lett., 273, 71.
60. Strey, G., and Mills, I.M., 1976, J. molec. Spectrosc., 59, 103.
61. The PEFs and all results can be obtained by ftp to alpha.univ-mlv.fr under anonymous and your e-mail address.
62. Handy, N. C., 1987, Molec. Phys., 61, 207.
63. Bramley, M. J., Green Jr, W. H., and Handy, N. C., 1991, Molec. Phys., 73, 1183.
64. Bramley, M. J., and Handy, N.C., 1993, J. chem. Phys., 98, 1378.
65. Pinnavia, N., Bramley, M. J., Su, M.-D., Green, W. G., and Handy, N. C., 1993, Molec. Phys., 78, 318.
66. Huber, K. P., and Herzberg, G., 1979, Constants of Diatomic Molecules (New York: Van Nostrand).
67. Tozer, D. J., and Handy, N. C., 1998, J. chem. Phys., in the press.