Density functional vibrational analysis using wavenumber-linear scale factors

Chemical Physics Letters

Volumn 325, Issue 4, 2000, Pages 477-483

  Yoshida, Hiroshi ^a   Ehara, Akito ^a   Matsuura, Hiroatsu ^a  

^a HIROSHIMA UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001349841     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(00)00680-1     Document Type: Article

References (31)

1. T. Shimanouchi, in: H. Eyring, D. Henderson, W. Jost (Eds.), Phys. Chem.: An Advanced Treatise, Vol. IV, Academic Press, New York, 1970, pp. 233-306.
2. Shimanouchi T., Matsuura H., Ogawa Y., Harada I. J. Phys. Chem. Ref. Data. 7:1978;1323.
3. Shimanouchi T., Matsuura H., Ogawa Y., Harada I. J. Phys. Chem. Ref. Data. 9:1980;1149.
4. H. Matsuura, M. Tasumi, in: J.R. Durig (Ed.), Vibrational Spectra and Structure, Vol. 12, Elsevier, Amsterdam, 1983, pp. 69-143.
5. Takeuchi H., Furukawa Y., Harada I., Shirakawa H. J. Chem. Phys. 84:1986;2882.
6. Takeuchi H., Harada I. J. Chem. Phys. 85:1986;1707.
7. Tasumi M. J. Chem. Phys. 85:1986;1706.
8. Pulay P. Mol. Phys. 21:1971;329.
9. Schlegel H.B., Wolfe S., Bernardi F. J. Chem. Phys. 63:1975;3632.
10. Blom C.E., Altona C. Mol. Phys. 31:1976;1377.
11. Pulay P., Fogarasi G., Pongor G., Boggs J.E., Vargha A. J. Am. Chem. Soc. 105:1983;7037.
12. Fogarasi G., Pulay P. Annu. Rev. Phys. Chem. 35:1984;191.
13. R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules, Oxford, New York, 1989.
14. Becke A.D. J. Chem. Phys. 98:1993;5648.
15. Johnson B.G., Gill P.M.W., Pople J.A. J. Chem. Phys. 98:1993;5612.
16. Rauhut G., Pulay P. J. Phys. Chem. 99:1995;3093.
17. El-Azhary A.A., Suter H.U. J. Phys. Chem. 100:1996;15056.
18. Scott A.P., Radom L. J. Phys. Chem. 100:1996;16502.
19. Yoshida H., Matsuura H. J. Phys. Chem. A. 102:1998;2691.
20. Yoshida H., Miwa A., Nabesaka K., Mido Y., Matsuura H. J. Mol. Struct. (THEOCHEM). 499:2000;175.
21. S. Kudoh, M. Takayanagi, M. Nakata, Chem. Phys. Lett. 322 (2000) 363.
22. K. Ohno, M. Fukuda, H. Yoshida, H. Tamaoki, H. Matsuura, J. Mol. Struct., in press.
23. T. Shimanouchi, Tables of Molecular Vibrational Frequencies, Consolidated Vol. I, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. (US), 1972.
24. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
25. M.J. Frisch et al., GAUSSIAN 98, Revision A.5, Gaussian, Inc., Pittsburgh, PA, 1998.
26. Yoshida H., Rzepa H.S., Tonge A.P. J. Mol. Graphics Mod. 16:1998;144.
27. H. Yoshida, Molecular Modeling on Computers-A Guidebook of Molda, Science House, Tokyo, 2000.
28. Kristyán S., Pulay P. Chem. Phys. Lett. 229:1994;175.
29. Bánhegyi G., Fogarasi G., Pulay P. J. Mol. Struct. (THEOCHEM). 89:1982;1.
30. Hamada Y., Tanaka N., Sugawara Y., Hirakawa A.Y., Tsuboi M., Kato S., Morokuma K. J. Mol. Spectrosc. 96:1982;313.
31. Lowrey A.H., Williams R.W. J. Mol. Struct. (THEOCHEM). 253:1992;35.