Calculation of dipole moment functions with density functional theory: Application to vibrational band intensities

Molecular Physics

Volumn 96, Issue 7, 1999, Pages 1125-1138

  Kjaergaard, H G ^a   Bezar, K J ^a   Brooking, K A ^a  

^a UNIVERSITY OF OTAGO   (New Zealand)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000227442     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268979909483055     Document Type: Article

References (46)

1. Wilson, E. B., Decius, J. C., and Cross, P. C., 1955. Molecular Vibrations New York:McGraw-Hill.
2. Levine, I. N., 1975. Molecular Spectroscopy New York:Wiley.
3. Papoušek, D., and Aliev, M. R., 1982. Molecular Vibrational-Rotational Spectra Amsterdam:Elsevier.
4. 1995. Spartan, Version 4.1. Irvine, CA:Wavefunction, Inc.
5. Frisch, M. J., Trucks, G. W., Schlegel, H. B., Gill, P. M. W., Johnson, B. G., Robb, M. A., Cheeseman, J. R., Keith, T., Peterson, G. A., Montgomery, J. A., Raghavachari, K., Al-Laham, M. A., Zakrzewski, V. G., Ortiz, V. J., Foresman, J. B., Ciolowski, J., Stefanov, B. B., Nanayakkara, A., Challacombe, M., Peng, C. Y., Ayala, P. Y., Chen, W., Wong, M. W., Andres, R. S., 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., Gonzales, C., and Pople, J. A., 1995. Gaussian 94, Revision D.4 Pittsburgh, PA:Gaussian, Inc.
6. Hayward, R. J., and Henry, B. R., 1975. J. molec. Spectrosc., 57:221
7. Henry, B. R., 1977. Accounts chem. Res., 10:207 Henry, B. R., 1987, Accounts chem. Res.20, 429.
8. Mortensen, O. S., Henry, B. R., and Mohammadi, M. A., 1981. J. chem. Phys., 75:4800
9. Swanton, D. J., Bacskay, G. B., and Hush, N. S., 1986. J. chem. Phys., 84:5715
10. Tarr, A. W., and Zerbetto, F., 1989. Chem. Phys. Lett., 154:273
11. Kjaergaard, H. G., Yu, H., Schattka, B. J., Henry, B. R., and Tarr, A. W., 1990. J. chem. Phys., 93:6239
12. Kjaergaard, H. G., and Henry, B. R., 1992. J. chem. Phys., 96:4841
13. Kjaergaard, H. G., Turnbull, D. M., and Henry, B. R., 1993. J. chem. Phys., 99:9438
14. Cavagnat, D., Laspade, L., and Lapouge, C., 1995. J. chem. Phys., 103:10502
15. Cavagnat, D., and Laspade, L., 1997. J. chem. Phys., 106:7946
16. Kjaergaard, H. G., Henry, B. R., Wei, H., Lefebvre, S., Carrington, T., Jr., Mortensen, O. S., and Sage, M. L., 1994. J. chem. Phys., 100:6228
17. Kjaergaard, H. G., and Henry, B. R., 1994. Molec. Phys., 83:1099
18. Kjaergaard, H. G., Daub, C. D., and Henry, B. R., 1997. Molec. Phys., 90:201
19. Thomas, J. R., DeLeeuw, B. J., Vacek, G., Crawford, T. D., Yamaguchi, Y., and Schaefer, H. F., III. 1993. J. chem. Phys., 99:403
20. Johnson, B. G., Gill, P. M. G., and Pople, J. A., 1993. J. phys. Chem., 98:5612
21. El-Azhary, A. A., and Suter, H. U., 1996. J. phys. Chem., 100:15056
22. Scott, A. P., and Radom, L., 1996. J. phys. Chem., 100:16502
23. Wong, M. W., 1996. Chem. Phys. Lett., 250:391
24. De Proft, F., Martin, J. M. L., and Geerlings, P., 1996. Chem. Phys. Lett., 250:393
25. Lampert, H., Mikenda, W., and Karpfen, A., 1997. J. phys. Chem., 101:2254
26. Stephens, P. J., Devlin, F. J., Chablowski, C. F., and Frisch, M. J., 1994. J. phys. Chem., 98:11623
27. De Proft, F., Martin, J. M. L., and Geerlings, P., 1996. Chem. Phys. Lett., 256:400
28. Chaquin, P., Bahou, M., Schriver, A., and Schriver, L., 1996. Chem. Phys. Lett., 256:609
29. Csonka, G. I., and Sztraka, L., 1995. Chem. Phys. Lett., 233:611
30. Rothman, L. S., Gamache, R. R., Tippling, R. H., Rinsland, C. P., Smith, M. A. H., Chris Benner, D., Malathy Devi, V., Flaud, J.-M., Camy-Peyret, C., Perrin, A., Goldman, A., Massie, S. T., Brown, L. R., and Toth, R. A., 1992. J. Quantum Spectrosc. radiat. Transfer, 48:469
31. Atkins, P. W., 1983. Molecular Quantum Mechanics, 2nd Edn Oxford University Press.
32. Reddy, K. V., Heller, D. F., and Berry, M. J., 1982. J. chem Phys., 76:2814
33. Dyke, T. R., and Muenter, J. S., 1973. J. chem. Phys., 59:3125
34. Kedziora, G. S., and Shavitt, I., 1997. J. chem. Phys., 106:8733
35. Longhi, G., Zerbi, G., Ricard, L., and Abbate, S., J. chem. Phys., 886733
36. Wong, J. S., MacPhail, R. A., Moore, C. B., and Strauss, H. L., 1982. J. phys. Chem., 86:1478
37. Burberry, M. S., Morrell, J. A., Albrecht, A. C., and Swofford, R. L., 1979. J. chem. Phys., 70:5522
38. Wiberg, K. B., Walters, V. A., and Dailey, W. P., 1985. J. Amer. chem. Soc., 107:4860
39. Wiberg, K. B., and Rosenberg, R. E., 1990. J. Amer. chem. Soc., 112:1509
40. Smith, A. M., Jørgensen, U. G., and Lehmann, K. K., 1987. J. chem. Phys., 87:5649
41. Romanini, D., and Lehmann, K. K., 1993. J. chem. Phys., 99:6287
42. Smith, A. M., Coy, S. L., Klemperer, W., and Lehmann, K. K., 1989. J. molec. Spectrosc., 134:134
43. Smith, A. M., Klemperer, W., and Lehmann, K. K., 1991. J. chem. Phys., 94:5040
44. Carter, S., Mills, I. M., and Handy, N. C., 1993. J. chem. Phys., 99:4379 and references therein.
45. Botschwina, P., Schultz, B., Horn, M., and Matuschewski, M., 1995. Chem. Phys., 190:345
46. Lehmann, K. K., and Smith, A. M., 1990. J. chem. Phys., 93:6140