Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability

Journal of Chemical Physics

Volumn 118, Issue 2, 2003, Pages 505-513

  Quinet, Oliver ^a   Kirtman, Bernard ^b   Champagne, Benoît ^a  

^a UNIVERSITY OF NAMUR   (Belgium)

^b UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIA; ELECTRONIC STRUCTURE; GROUND STATE; METHANE; MOLECULAR VIBRATIONS; NONLINEAR OPTICS; WATER;

FREQUENCY DISPERSION COEFFICIENT; HARTREE-FOCK EVALUATION; HYPERPOLARIZABILITY;

MOLECULAR DYNAMICS;

EID: 0037425664     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1523903     Document Type: Article

References (36)

1. R. W. Boyd, Nonlinear Optics (Academic, San Diego, 1992).
2. D. M. Bishop, B. Kirtman, and B. Champagne, J. Chem. Phys. 107, 5780 (1997).
3. B. Champagne and B. Kirtman, in Handbook of Advanced Electronic and Photonic Materials and Devices, edited by H. S. Nalwa (Academic, New York, 2001), Vol. 9, Chap. 2, p. 63.
4. B. Champagne, Elaboration de méthodes de chimie quantique pour l'évaluation des hyperpolarisabilités vibrationnelles-Conséquences pour l'optique non linéaire (Presses Universitaires de Namur, Belgium, 2001).
5. V. E. Ingamells, M. G. Papadopoulos, and S. G. Raptis, Chem. Phys. Lett. 307, 484 (1999).
6. M. Torrent-Sucarrat, M. Sola, M. Duran, J. M. Luis, and B. Kirtman, J. Chem. Phys. 116, 5363 (2002).
7. B. Kirtman, J. M. Luis, and D. M. Bishop, J. Chem. Phys. 108, 10008 (1998).
8. D. M. Bishop and B. Kirtman, J. Chem. Phys. 109, 9674 (1998).
9. D. M. Bishop and P. Norman, in Handbook of Advanced Electronic and Photonic Materials and Devices, edited by H. S. Nalwa (Academic New York, 2001) Vol. 9, Chap. 1, p. 1.
10. D. M. Bishop and P. Norman, J. Chem. Phys. 111, 3042 (1999).
11. E. F. Archibong and A. J. Thakkar, Chem. Phys. Lett. 201, 485 (1993).
12. E. F. Archibong and A. J. Thakkar, J. Chem. Phys. 100, 7471 (1994).
13. W. C. Ermler and C. W. Kern, J. Chem. Phys. 55, 4851 (1971).
14. L. L. Sprandel and C. W. Kern, Mol. Phys. 24, 1383 (1972).
15. B. J. Krohn, W. C. Ermler, and C. W. Kern, J. Chem. Phys. 60, 22 (1974).
16. G. Riley, W. T. Raynes, and P. W. Fowler, Mol. Phys. 38, 877 (1979).
17. W. T. Raynes, P. Lazzaretti, and R. Zanasi, Mol. Phys. 64, 1061 (1988).
18. A. J. Russell and M. A. Spackman, Mol. Phys. 84, 1239 (1995).
19. K. Ruud, P.-O. Åstrand, and P. R. Taylor, J. Chem. Phys. 112, 2668 (2000).
20. K. Ruud, P.-O. Åstrand, and P. R. Taylor, J. Am. Chem. Soc. 123, 4826 (2001).
21. J. M. Luis, M. Duran, J. L. André, B. Champagne, and B. Kirtman, J. Chem. Phys. 111, 875 (1999).
22. J. M. Luis, B. Champagne, and B. Kirtman, Int. J. Quantum Chem. 80, 471 (2000).
23. O. Quinet and B. Champagne, J. Chem. Phys. 115, 6293 (2001).
24. D. M. Bishop, J. Chem. Phys. 95, 5489 (1991).
25. C. Hättig and P. Jørgensen, Theor. Chem. Acc. 100, 230 (1998).
26. O. Quinet, B. Champagne, and B. Kirtman, J. Comput. Chem. 22, 1920 (2001).
27. O. Quinet and B. Champagne, J. Chem. Phys. 117, 2481 (2002).
28. T. S. Nee, R. G. Parr, and R. J. Bartlett, J. Chem. Phys. 64, 2216 (1976).
29. A. Dalgarno and A. L. Stewart, Proc. R. Soc. London, Ser. A 242, 245 (1958).
30. B. Kirtman, J. Chem. Phys. 49, 3895 (1968).
31. O. Quinet, "Elaboration of quantum chemical procedures for determining mixed derivatives with respect to Cartesian coordinates and oscillating electric fields; Application to vibrational spectroscopies and nonlinear optical properties" (Presses Universitaires de Namur, Belgium, 2002).
32. M. W. Schmidt, K. K. Baldridge, J. A. Boatz et al., J. Comput. Chem. 14, 1347 (1993).
33. P. J. Davis and P. Rabinowitz, Numerical Integration (Blaisdell Publishing, London, 1967), p. 166.
34. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
35. A. J. Sadlej, Theor. Chim. Acta 79, 123 (1992).
36. D. M. Bishop, F. L. Gu, and S. M. Cybulski, J. Chem. Phys. 109, 8407 (1998).