Density functional calculations of molecular polarizabilities and hyperpolarizabilities

Journal of Chemical Physics

Volumn 109, Issue 18, 1998, Pages 7756-7763

  Calaminici, P ^a   Jug, K ^a   Koster A M ^a  

^a LEIBNIZ UNIVERSITY HANNOVER   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001683214     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.477421     Document Type: Article

References (81)

1. B. Bederson and E. J. Robinson, Adv. Chem. Phys. 10, 1 (1961).
2. A. Salop, E. Pollack, and B. Bederson, Phys. Rev. 124, 1431 (1961).
3. G. E. Chamberlain and J. C. Zorn, Phys. Rev. 129, 677 (1963).
4. E. Pollack, E. J. Robinson, and B. Bederson, Phys. Rev. 134, A1210 (1964).
5. J. P. C. McTague and G. Birnbaum, Phys. Rev. Lett. 21, 661 (1968).
6. J. P. C. McTague and G. Birnbaum, Phys. Rev. A 3, 1376 (1971).
7. W. S. Gelbart, Adv. Chem. Phys. 26, 1 (1974).
8. L. Frommhold, Adv. Chem. Phys. 46, 1 (1981).
9. L. L. Boyle, A. D. Buckingham, R. L. Disch, and D. A. Dummur, J. Chem. Phys. 45, 1318 (1966).
10. C. G. Le Févre and R. J. W. Le Févre, in Techniques of Chemistry, edited by A. Weissberger (Wiley, New York, 1972), Vol. I, Part III C, p. 399.
11. S. Kielich, IEEE J. Quantum Electron. QE5, 562 (1969).
12. G. Hauchecorne, F. Kerhervé, and G. Mayer, J. Phys. (France) 32, 47 (1971).
13. R. S. Finn and J. F. Ward, Phys. Rev. Lett. 26, 285 (1971).
14. W. M. Gelbart, Chem. Phys. Lett. 56, 303 (1973).
15. R. S. Finn and J. F. Ward, J. Chem. Phys. 60, 454 (1974).
16. I. J. Bigio and J. F. Ward, Phys. Rev. A 9, 35 (1974).
17. I. J. Bigio, thesis, University of Michigan, Ann Arbor, 1974.
18. R. Samson and R. A. Pasmanter, Chem. Phys. Lett. 25, 405 (1974).
19. J. F. Ward and G. H. C. New, Phys. Rev. 185, 57 (1969).
20. S. E. Harris and R. B. Miles, Appl. Phys. Lett. 19, 385 (1971).
21. K. M. Leung, thesis, University of Michigan, Ann Arbor, 1972.
22. R. B. Miles and S. E. Harris, IEEE J. Quantum Electron. 9, 470 (1973).
23. K. M. Leung, J. F. Ward, and B. J. Orr, Phys. Rev. A 9, 2440 (1974).
24. A. A. Hasanein, in Modern Nonlinear Optics, Part 2, edited by M. Evans, S. Kielich, Advances in Chemical Physics Vol. LXXXV (Wiley, New York, 1993).
25. D. P. Shelton and J. E. Rice, Chem. Rev. 94, 3 (1994).
26. S. P. Karna and A. T. Yeates, in Theoretical and Computational Modeling of NLO and Electronic Materials, ACS Symposium Series No. 628 (American Chemical Society, Washington, DC, 1996).
27. P. G. Jasien and G. Fitzgerald, J. Chem. Phys. 93, 2554 (1990).
28. F. Sim and D. R. Salahub, Int. J. Quantum Chem. 43, 463 (1992).
29. J. Guan, P. Duffy, J. T. Carter, D. P. Chong, K. C. Casida, M. E. Casida, and M. Wrinn, J. Chem. Phys. 98, 4753 (1993).
30. D. A. Dixon and N. Matsuzawa, J. Phys. Chem. 98, 3967 (1994).
31. N. Matsuzawa and D. A. Dixon, J. Phys. Chem. 98, 2545 (1994).
32. J. Guan, M. E. Casida, A. M. Köster, and D. R. Salahub, Phys. Rev. B 52, 2184 (1995).
33. S. A. C. McDowell, R. D. Amos, and N. C. Handy, Chem. Phys. Lett. 235, 1 (1995).
34. N. Matsuzawa, M. Ata, and D. A. Dixon, J. Phys. Chem. 99, 7698 (1995).
35. S. M. Colwell, C. W. Murray, N. C. Handy, and R. D. Amos, Chem. Phys. Lett. 210, 261 (1993).
36. A. M. Lee and S. M. Colwell, J. Chem. Phys. 101, 9704 (1994).
37. A. M. Köster, J. Chem. Phys. 96, 5253 (1996).
38. M. Krack and A. M. Köster, J. Chem. Phys. 108, 3226 (1998).
39. H. Hellmann, Einführung in die Quantenchemie (Deuticke, Leipzig, 1937), p. 285.
40. R. P. Feynman, Phys. Rev. 56, 340 (1939).
41. H. A. Kurtz, J. J. P. Stewart, and K. M. Dieter, J. Comput. Chem. 11, 82 (1990).
42. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
43. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
44. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
45. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 4993 (1979).
46. J. W. Mintmire and B. I. Dunlap, Phys. Rev. A 25, 88 (1982).
47. H.-J. Werner and W. Meyer, Mol. Phys. 31, 855 (1976).
48. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
49. G. D. Zeiss, W. R. Scott, N. Suzuki, D. P. Chong, and S. R. Langhoff, Mol. Phys. 37, 1543 (1979).
50. M. Jaszuński and B. O. Roos, Mol. Phys. 52, 1209 (1984).
51. B. O. Roos and A. J. Sadlej, Chem. Phys. 94, 43 (1985).
52. N. Godbout, D. R. Salahub, J. Andzelm, and E. Wimmer, Can. J. Phys. 70, 560 (1992).
53. D. P. Chong (private communication).
54. A. M. Köster (unpublished).
55. H. B. Schlegel, J. Comput. Chem. 3, 214 (1982).
56. C. Daniel and M. Dupuis, Chem. Phys. Lett. 171, 209 (1990).
57. A. L. McClellan, Tables of Experimental Dipole Moments (Freeman, San Francisco, 1963).
58. H. Sekino and R. J. Bartlett, J. Chem. Phys. 98, 3022 (1993).
59. W. F. Murphy, J. Chem. Phys. 67, 5877 (1977).
60. G. D. Zeiss and W. J. Meath, Mol. Phys. 33, 1155 (1977).
61. N. J. Bridge and A. D. Buckingham, Proc. R. Soc. London, Ser. A 295, 334 (1966).
62. A. J. Perkins, J. Chem. Phys. 68, 655 (1964).
63. J. S. Muenter, J. Chem. Phys. 56, 5409 (1972).
64. M. P. Bogaard, A. D. Buckingham, and G. L. D. Ritchie, Chem. Phys. Lett. 90, 183 (1982).
65. C. G. Gray and K. E. Gubbins, Theory of Molecular Fluids, The International Series of Monographs on Chemistry Vol. 9 (Oxford University Press, Oxford, 1984).
66. M. P. Bogaard, A. D. Buckingham, R. K. Pierens, and A. H. White, J. Chem. Soc., Faraday Trans. 1 74, 3008 (1978).
67. M. A. Spackman, J. Phys. Chem. 93, 7594 (1989).
68. J. F. Ward and C. K. Miller, Phys. Rev. A 19, 826 (1979).
69. J. W. Dudley and J. F. Ward, J. Chem. Phys. 82, 4673 (1985).
70. M. W. Chase, C. A. Davies, J. R. Downey, D. J. Frurip, R. A. McDonald, and A. N. Syverud, JANAF Thermochemical Tables, Third Edition [J. Phys. Chem. Ref. Data 14, Suppl. 1 (1985).
71. J. H. Callomon, E. Hirota, K. Kuchitsu, W. J. Lafferty, A. G. Maki, and C. S. Pote, Structure Data on Free Polyatomic Molecules, Landolt-Börnstein, New Series, Group II, Vol. 7, edited by K.-H. Hellwege and A. M. Hellwege (Springer, Berlin, 1976).
72. CRC Handbook of Chemistry and Physics, 67th ed., edited by R.C. Weast (CRC, Boca Raton, FL, 1986).
73. D. P. Chong, J. Chin. Chem. Soc. 39, 375 (1992).
74. M. P. Bogaard and B. J. Orr in MTP International Review of Science, Physical Chemistry, Series Two, Vol. 2, edited by A. D. Buckingham (Butterworths, London, 1975), Chap. 5.
75. D. P. Shelton, Phys. Rev. A 42, 2578 (1990).
76. J. O. Hirschfelder, C. F. Curtiss, and R. B. Bird, Molecular Theory of Gases and Liquids (Wiley, New York, 1954), Sec. 950.
77. G. R. Alms, A. K. Burnham, and W. H. Flygare, J. Chem. Phys. 63, 3321 (1972).
78. C. J. F. Böttcher and P. Bordewijk, Theory of Electric Polarization, (Elsevier, Amsterdam, 1978), Vol. 2.
79. G. W. Hills and W. J. Jones, J. Chem. Soc., Faraday Trans. 2 71, 812 (1975).
80. M. A. Spackman, J. Chem. Phys. 94, 1288 (1991).
81. J. E. H. Haverkort, F. Baas, and J. J. M. Beenakker, Chem. Phys. 79, 105 (1983).