Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods

Journal of Chemical Physics

Volumn 120, Issue 8, 2004, Pages 3787-3798

  Kongsted, Jacob ^a   Osted, Anders ^a   Mikkelsen, Kurt V ^a   Christiansen, Ove ^b  

^a UNIVERSITY OF COPENHAGEN   (Denmark)

^b AARHUS UNIVERSITY   (Denmark)

Author keywords

[No Author keywords available]

Indexed keywords

APPROXIMATION THEORY; CONTINUUM MECHANICS; DIELECTRIC PROPERTIES; ELECTRIC FIELD EFFECTS; ELECTRONS; MATHEMATICAL MODELS; NONLINEAR OPTICS; TENSORS; VECTORS; WATER;

COUPLED CLUSTER (CC) METHOD; HYPERPOLARIZABILITY; MOLECULAR MECHANICS (MM);

SECOND HARMONIC GENERATION;

EID: 1642632813     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1642593     Document Type: Article

References (93)

1. M. Ratner and D. Ratner, Nonotechnology: A Gentle Introduction to the Next Big Idea (Prentice Hall, 2003).
2. J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985).
3. C. Böttcher, Theory of electronic polarization (Elsevier Scientific, Amsterdam, 1973).
4. G. Maroulis, Chem. Phys. Lett. 289, 403 (1998).
5. J. A. Giordmaine, Phys. Rev. 138, A1599 (1965).
6. C. Hättig and P. Jørgensen, J. Chem. Phys. 109, 2762 (1998).
7. A. Willetts and J. E. Rice, J. Chem. Phys. 99, 426 (1993).
8. J. Yu and M. C. Zerner, J. Chem. Phys. 100, 7487 (1994).
9. K. V. Mikkelsen, P. Jørgensen, and H. J. Aa. Jensen, J. Chem. Phys. 100, 6597 (1994).
10. K. V. Mikkelsen and K. O. Sylvester-Hvid, J. Phys. Chem. 100, 9116 (1996).
11. K. O. Sylvester-Hvid, K. V. Mikkelsen, D. Jonsson, P. Norman, and H. Ågren, J. Chem. Phys. 109, 5576 (1998).
12. K. O. Sylvester-Hvid, K. V. Mikkelsen, D. Jonsson, P. Norman, and H. Ågren, J. Phys. Chem. A 103, 8375 (1999).
13. D. Jonsson, P. Norman, H. Ågren, Y. Luo, K. O. Syvester-Hvid, and K. V. Mikkelsen, J. Chem. Phys. 109, 6351 (1998).
14. R. Cammi, M. Cossi, and J. Tomasi, J. Chem. Phys. 104, 4611 (1996).
15. R. Cammi, M. Cossi, B. Mennucci, and J. Tomasi, J. Chem. Phys. 105, 10556 (1996).
16. R. Cammi, M. Cossi, B. Mennucci, and J. Tomasi, J. Mol. Struct. 567, 436 (1997).
17. B. Mennucci, R. Cammi, M. Cossi, and J. Tomasi, J. Mol. Struct.; THEOCHEM 426, 191 (1998).
18. B. Champagne, B. Mennucci, M. Cossi, R. Cammi, and J. Tomasi, Chem. Phys. 238, 153 (1998).
19. B. Mennucci, C. Amovilli, and J. Tomasi, Chem. Phys. Lett. 286, 221 (1998).
20. B. Mennucci, R. Cammi, and J. Tomasi, Int. J. Quantum Chem. 75, 767 (1999).
21. W. Zhu, O. Wu, and Y. Jiang., Int. J. Quantum Chem. 86, 347 (2002).
22. Y. Luo, P. Norman, and H. Agren, J. Chem. Phys. 109, 3589 (1998).
23. Y. Luo, P. Norman, P. Macak, and H. Ågren, J. Chem. Phys. 111, 9853 (1999).
24. K. V. Mikkelsen, Y. Luo, H. Ågren, and P. Jørgensen, J. Chem. Phys. 102, 9362 (1995).
25. P. Norman, Y. Luo, D. Jonsson, H. Ågren, K. O. Sylvester-Hvid, and K. V. Mikkelsen, J. Chem. Phys. 107, 9063 (1997).
26. T. R. Cundari, H. A. Kurtz, and T. Zhou, J. Phys. Chem. A 104, 4711 (2000).
27. A. Papazyan and A. Warshel, J. Chem. Phys. 107, 7975 (1997).
28. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Mol. Phys. 100, 1813 (2002).
29. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Phys. Chem. A 107, 2578 (2003).
30. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Chem. Phys. Lett. 364, 379 (2002).
31. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 118, 1620 (2002).
32. A. Osted, J. Kongsted, K. V. Mikkelsen, and O. Christiansen, Mol. Phys. 101, 2055 (2003).
33. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Mol. Struct.: THEOCHEM 632, 207 (2003).
34. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 119, 10519 (2003).
35. P. Macak, P. Norman, Y. Luo, and H. Ågren, J. Chem. Phys. 112, 1868 (2000).
36. H. Reis, M. G. Papadopoulos, and D. N. Theodorou, J. Chem. Phys. 114, 876 (2001).
37. R. H. C. Janssen, J.-M. Bomont, D. N. Theodorou, S. Raptis, and M. G. Papadopoulos, J. Chem. Phys. 110, 6463 (1999).
38. O. Christiansen and K. V. Mikkelsen, J. Chem. Phys. 110, 8348 (1999).
39. K. V. Mikkelsen, E. Dalgaard, and P. Swanstrøm, J. Phys. Chem. 91, 3081 (1987).
40. K. V. Mikkelsen, H. Ågren, H. J. Aa. Jensen, and T. Helgaker, J. Chem. Phys. 89, 3086 (1988).
41. O. Christiansen, P. Jørgensen, and C. Hättig, Int. J. Quantum Chem. 68, 1 (1998).
42. O. Christiansen, H. Koch, and P. Jørgensen, J. Chem. Phys. 103, 7429 (1995).
43. O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 243, 409 (1995).
44. O. Christiansen, A. Halkier, H. Koch, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 108, 2801 (1998).
45. O. Christiansen, H. Koch, A. Halkier, P. Jørgensen, T. Helgaker, and A. Sánchez de Meras, J. Chem. Phys. 105, 6921 (1996).
46. C. Hättig, O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 269, 428 (1997).
47. C. Hättig, O. Christiansen, and P. Jørgensen. Chem. Phys. Lett. 282, 139 (1998).
48. O. Christiansen and K. V. Mikkelsen, J. Chem. Phys. 110, 1365 (1999).
49. J. O. Noell and K. Morokuma, Chem. Phys. Lett. 36, 465 (1975).
50. A. Warshel and M. Levit, J. Mol. Biol. 103, 227 (1976).
51. U. C. Singh and P. A. Kollman, J. Comput. Chem. 7, 718 (1986).
52. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
53. J. Gao and X. Xia, Science 258, 631 (1992).
54. M. A. Thompson, J. Phys. Chem. 100, 14492 (1996).
55. R. P. Muller and A. Warshel, J. Phys. Chem. 99, 17516 (1995).
56. A. Warshel, Chem. Phys. Lett. 55, 454 (1978).
57. W. Benedict, N. Gailar, and E. Plyler, J. Chem. Phys. 24, 1139 (1956).
58. G. D. Billing and K. V. Mikkelsen, Chem. Phys. 182, 249 (1994).
59. P. Ahlström, A. Wallqvist, S. Engström, and B. Jönsson, Mol. Phys. 68, 563 (1989).
60. M. H. M. Olsson, G. Hong, and A. Warshel, J. Am. Chem. Soc. 125, 5025 (2003).
61. M. L. Sánchez, M. A. Aguilar, and F. J. O. del Valle, J. Comput. Chem. 18, 313 (1997).
62. M. E. Martín, M. A. Aguilar, S. Chalmet, and M. Ruiz-López, Chem. Phys. Lett. 344, 107 (2001).
63. A. V. Gubskaya and P. G. Kusalik, Mol. Phys. 99, 1107 (2001).
64. T. Helgaker, H. J. Aa. Jensen, P. Jørgensen et al., DALTON, an ab initio electronic structure program, Release 1.2 (2001), see http://www.kjemi.uio.no/software/dalton/dalton.html
65. O. Christiansen, H. Koch, P. Jørgensen, and T. Helgaker, Chem. Phys. Lett. 263, 530 (1996).
66. T. H. Dunning, J. Chem. Phys. 90, 1007 (1989).
67. A. Willetts, J. E. Rice, D. M. Burland, and D. P. Shelton, J. Chem. Phys. 97, 7590 (1992).
68. D. M. Bishop, J. Chem. Phys. 90, 3192 (1989).
69. D. M. Bishop and D. W. De Kee, J. Chem. Phys. 104, 9876 (1996).
70. D. M. Bishop and D. W. De Kee, J. Chem. Phys. 105, 8247 (1996).
71. D. P. Shelton and J. E. Rice, Chem. Rev. 94, 3 (1994).
72. H. Reis, S. G. Raptis, and M. G. Papadopoulos, Chem. Phys. 263, 301 (2001).
73. T. Pluta and A. J. Sadlej, Chem. Phys. Lett. 297, 391 (1998).
74. H. Sekino and R. J. Bartlett, J. Chem. Phys. 98, 3022 (1993).
75. D. S. Elliottt and J. F. Ward, Mol. Phys. 51, 45 (1984).
76. D. M. Bishop, B. Kirtman, H. A. Kurtz, and J. E. Rice, J. Chem. Phys. 98, 8024 (1993).
77. D. M. Bishop and E. K. Dalskov, J. Chem. Phys. 104, 1004 (1996).
78. A. J. Sadlej, Collect. Czech. Chem. Commun. 53, 1995 (1988).
79. J. M. Luis, M. Duran, J. L. Andrés, B. Champagne, and B. Kirtman, J. Chem. Phys. 111, 875 (1999).
80. J. F. Ward and C. K. Miller, Phys. Rev. A 19, 826 (1979).
81. P. Kaatz, E. A. Donley, and D. P. Shelton, J. Chem. Phys. 108, 849 (1998).
82. D. M. Bishop, Adv. Chem. Phys. 104, 1 (1998).
83. D. M. Bishop and S. P. A. Sauer, J. Chem. Phys. 107, 8502 (1997).
84. O. Christiansen, T. M. Nymand, and K. V. Mikkelsen, J. Chem. Phys. 113, 8101 (2000).
85. B. F. Levine and C. G. Bethea, J. Chem. Phys. 65, 2429 (1976).
86. C. Amovilli and B. Mennucci, J. Phys. Chem. B 101, 1051 (1997).
87. A. Bernhardsson, R. Lindh, G. Karlström, and B. O. Roos, Chem. Phys. Lett. 251, 141 (1996).
88. M. Cossi and V. Barone, J. Chem. Phys. 112, 2427 (2000).
89. P. Kaatz and D. P. Shelton, J. Chem. Phys. 105, 3918 (1996).
90. I. Shoji, T. Kondo, and R. Ito, Opt. Quantum Electron. 34, 797 (2002).
91. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 114, 652 (2001).
92. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 9591 (2002).
93. L. Jensen, P. van Duijnen, and J. Snijders, J. Chem. Phys. 119, 12998 (2003).