New vibrational self-consistent field program for large molecules

Journal of Computational Chemistry

Volumn 17, Issue 14, 1996, Pages 1645-1652

  Jelski, Daniel A ^a,b   Haley, Randall H ^a,c   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

^b STATE UNIVERSITY OF NEW YORK AT FREDONIA   (United States)

^c GEORGIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001161276     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19961115)17:14<1645::AID-JCC6>3.0.CO;2-L     Document Type: Article

References (14)

1. For a review, see J. M. Bowman, Ac. Chemc Res., 19, 202 (1986).
2. For a review of the semi-classical VSCF method, see M. A. Ratner and R. B. Gerber, J. Phys. Chem., 90, 20 (1986).
3. H. Romanowski and J. M. Bowman, POLYMODE (QCPE 496), QCPE Bull., 5, 64 (1985).
4. H. Romanowski, J. M. Bowman, and L. B. Harding, J. Chem. Phys., 82, 4155 (1985).
5. A. Roitberg, R. B. Gerber, R. Elber, and M. A. Ratner, Science, 268, 1319 (1995).
6. See, for example, D. A. Jelski and R. S. Wilson, J. Phys. Chem., 90, 1256 (1986).
7. See, J. K. G. Watson, Mol. Phys., 15, 479 (1968). Note, Coriolis coupling terms, which are generally quite small for nonrotating molecules, are absent from eq. (1).
8. J. M. Bowman, J. S. Bittman, and L. B. Harding, J. Chem. Phys., 85, 911 (1986).
9. H. Romanowski, K.-T. Lee, J. M. Bowman, and L. B. Harding, J. Chem. Phys., 84, 4888 (1986).
10. J. M. Bowman and B. Gazdy, Chem. Phys. Lett., 200, 311 (1992).
11. R. A. Jishi, R. M. Mirie, and M. S. Dresselhaus, Phys. Rev. B, 45, 13685 (1992).
12. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys., 59, 3229 (1973); J. Chem. Phys., 61, 369 (1974).
13. G. Simons, R. G. Parr, and J. M. Finlan, J. Chem. Phys., 59, 3229 (1973); J. Chem. Phys., 61, 369 (1974).
14. D. E. Weeks, J. Chem. Phys., 96, 7380 (1992).