On the computation of the dipole change arising from vibrational angular momentum and some inter-relationships between the elements of the atomic polar tensor

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 55, Issue 14, 1999, Pages 2823-2829

  Ford, T A ^a   Steele, D ^b  

^a Univ N   (South Africa)

^b UNIVERSITY OF LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

INFRARED SPECTROSCOPY; MATRIX ALGEBRA; MOLECULAR VIBRATIONS; TENSORS;

ATOMIC POLAR TENSORS; DIPOLE MOMENT;

MOLECULAR SPECTROSCOPY;

EID: 0033295395     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1386-1425(99)00100-6     Document Type: Article

References (17)

1. Crawford B. Jr. J. Chem. Phys. 20:1952;977.
2. Dickson A.D., Mills I.M., Crawford B. Jr. J. Chem. Phys. 27:1957;445.
3. Van Straten A.J., Smit W.M.A. J. Mol. Spectrosc. 56:1975;484.
4. Gussoni M., Abbate S. J. Mol. Spectrosc. 62:1976;53.
5. L.A. Gribov, Intensity Theory for Infrared Spectra of Polyatomic Molecules (P.P. Sutton, Trans.), Consultants Bureau, New York, 1964 (original work published Academy of Sciences Press, Moscow, 1963).
6. For an exposition of the theory in the matrix symbolism as used by western scientists see W.B. Person and D. Steele, Molecular Spectroscopy, Specialist Periodical Reports, The Chemical Society (London), vol. 2, (1974), p. 357-483. (Details pp. 362ff).
7. Biarge J.F., Herranz J., Morcillo J. Ann. R. Soc. Esp. Fis. Quim. A57:1961;81.
8. Person W.B., Newton J.H. J. Chem. Phys. 61:1974;1040.
9. Willetts A., Handy N.C., Green W.H. Jr., Jayatilaka D. J. Phys. Chem. 94:1990;5608 (appendix).
10. Dimitrova Y., Steele D. Spectrochim. Acta. 47A:1991;75.
11. Ford T.A., Steele D. J. Phys. Chem. 100:1996;19336.
12. T.A. Ford, D. Steele (in press).
13. Person W.B., Kubulat K. J. Mol. Struct. 224:1990;225.
14. W.H. Press, S.A. Teukolsky, W.T. Vetterling, B.P. Flannery, Numerical Recipes in Fortran; The Art of Scientific Computing, 2nd ed., Cambridge University Press, Cambridge, UK, 1992, p. 467.
15. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
16. Becke A. Phys. Rev. A. 38:1988;3098.
17. Tai S., Illinger K.H., Papasawa S. J. Phys. Chem. A. 101:1997;9749.