Transfer of molecular property tensors in cartesian coordinates: A new algorithm for simulation of vibrational spectra

Journal of Computational Chemistry

Volumn 18, Issue 5, 1997, Pages 646-659

  Bouř, Petr ^a   Sopková, Jana ^a   Bednárová, Lucie ^a   Maloň, Petr ^a   Keiderling, Timothy A ^b  

^a INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^b UNIVERSITY OF ILLINOIS AT CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001167142     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1096-987X(19970415)18:5<646::AID-JCC6>3.0.CO;2-N     Document Type: Article

References (41)

1. G. Fogarasi and P. Pulay, In Vibrational Spectra and Structure, Vol. 14, Elsevier, New York, 1985.
2. T. C. Cheam and S. Krimm, J. Mol. Struct. (Theochem), 206, 173 (1990).
3. T. A. Keiderling, In Circular Dichroism and the Conformational Analysis of Biomolecules, G. D. Fasman, Ed., Plenum, New York, 1996, p. 555.
4. L. D. Barron, L. Hecht, and A. F. Bell, In Circular Dichroism and the Conformational Analysis of Biomolecules, G. D. Fasman, Ed., Plenum Press, New York, 1996, p. 653.
5. P. J. Stephens, F. J. Devlin, C. S. Ashvar, C. F. Chabalowski, and N. J. Frisch, Faraday Disc., 99, 103 (1994).
6. P. L. Polavarapu and Z. Deng, Faraday Disc., 99, 151 (1994).
7. R. D. Amos, N. C. Handy, K. J. Jalkanen, and P. J. Stephens, Chem. Phys. Lett., 133, 21 (1987).
8. P. Bouř and T. A. Keiderling, J. Am. Chem. Soc., 114, 9100 (1992).
9. D. Papoušek and M. R. Aliev, In Molecular Vibrational-Rotational Spectra, Academia, Prague, 1982.
10. P. Bouř, J. Phys. Chem., 98, 8862 (1994).
11. P. Bouř and L. Bednárová, J. Phys. Chem., 99, 5961 (1995).
12. L. D. Barron, In Molecular Light Scattering and Optical Activity, Cambridge University Press, Cambridge, UK, 1982.
13. P. J. Stephens, J. Phys. Chem., 89, 748 (1985).
14. L. Hecht and L. A. Nafie, Molec. Phys., 72, 441 (1991).
15. P. J. Stephens, J. Phys. Chem., 91, 1712 (1987).
16. K. J. Jalkanen, P. J. Stephens, R. D. Amos, and N. C. Handy, J. Phys. Chem., 92, 1781 (1988).
17. P. L. Polavarapu, P. K. Bose, L. Hecht, and L. D. Barron, J. Phys. Chem., 97, 11211 (1993).
18. R. D. Amos, CADPAC, Version 5.0, SERC Laboratory, Daresbury, UK, 1984, issue 1990.
19. P. L. Polavarapu, J. Phys. Chem., 94, 8106 (1990).
20. C. N. Tam, P. Bour, and T. A. Keiderling, J. Phys. Chem. (in press).
21. W. D. Allen and A. G. Csázár, J. Chem. Phys., 98, 2983 (1993).
22. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys., 98, 5612 (1993).
23. M. Ehrenberg, Acta Crystallogr., 19, 698 (1965).
24. M. J. Frisch, et al., GAUSSIAN 94, Gaussian Inc., Pittsburgh, PA, 1994.
25. T. L. Blundell and L. N. Johnson, In Protein Crystallography, Academic Press, New York, 1976.
26. B. Schneider, A. Hoření, H. Pivcová, and J. Honzl, Collect. Czech. Chem. Commun., 30, 2196 (1964).
27. P. L. Polavarapu, Z. Debg, and C. S. Ewig, J. Phys. Chem., 98, 9919 (1994).
28. P. Bouř and T. A. Keiderling, J. Am. Chem. Soc., 115, 9602 (1993).
29. K. L. Bak, F. J. Devlin, C. S. Ashvar, P. R. Taylor, M. J. Frisch, and P. J. Stephens, J. Phys. Chem., 99, 14918 (1995).
30. P. Bouř, PhD. thesis, Academy of Sciences, Prague, 1992.
31. M. Diem, M. R. Oboodi and C. Alva, Biopolymers, 23, 1917 (1984).
32. T. B. Freedman, L. A. Nafie, and T. A. Keiderling, Biopolymers (J. Pept. Sci.), 37, 265 (1995).
33. R. D. Singh, and T. A. Keiderling, Biopolymers, 26, 237 (1981).
34. B. B. Lal and L. A. Nafie, Biopolymers, 21, 2161 (1982).
35. A. C. Sen and T. A. Keiderling, Biopolymers, 23, 1519 (1984).
36. P. Maloň, R. Kobrinskaya, and T. A. Keiderling, Biopolymers, 27, 733 (1988).
37. C. Toniolo, CRC Crit. Rev. Biochem., 9, 1 (1980).
38. J. J. P. Stewart, J. Comput. Chem., 10, 209 (1989).
39. MOPAC, Version 6.00, Frank J. Seiler Research Lab, U.S. Air Force Academy.
40. S. C. Yasui, T. A. Keiderling, and R. Katachai, Biopolymers, 26, 1407 (1987).
41. S. J. Ford, Z. Q. Wen, L. Hecht, and L. D. Barron, Biopolymers, 34, 303 (1994).