Microscopic and macroscopic polarization within a combined quantum mechanics and molecular mechanics model

Journal of Chemical Physics

Volumn 122, Issue 3, 2005, Pages

  Jensen, L ^a,b   Swart, Marcel ^a,b   Van Duijnen, P Th ^a  

^a UNIVERSITY OF GRONINGEN   (Netherlands)

^b VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

MICROSCOPIC PROPERTIES; NONLINEAR POLARIZABILITIES; SOLVENT EFFECT; THIRD-HARMONIC GENERATION (THG);

ACETONITRILE; ELECTRIC FIELD EFFECTS; MICROSCOPES; MICROSCOPIC EXAMINATION; POLARIZATION; REFRACTIVE INDEX; SOLVENTS;

QUANTUM THEORY;

EID: 22944431905     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1831271     Document Type: Article

References (97)

1. F. Jensen, Introduction to Computational Chemistry (Wiley, New York, 1999).
2. D. M. Bishop, Adv. Quantum Chem. 25, 1 (1994).
3. E. Runge and E. K. U. Gross, Phys. Rev. Lett. 52, 997 (1984).
4. E. K. U. Gross and W. Kohn, Adv. Quantum Chem. 21, 255 (1990).
5. R. van Leeuwen, Int. J. Mod. Phys. B 15, 1969 (2001).
6. M. E. Casida, in Recent Advances in Density-Functional Methods, edited by D. P. Chong (World Scientific, Singapore, 1995), p. 155.
7. M. E. Casida, in Recent Developments and Applications of Modern Density Functional Theory, edited by J. M. Seminario (Elsevier, Amsterdam, 1996).
8. S. J. A. van Gisbergen, V. P. Osinga, O. V. Gritsenko, R. van Leeuwen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 105, 3142 (1996).
9. M. E. Casida, C. Jamorski, M. C. Casida, and D. R. Salahub, J. Chem. Phys. 108, 4439 (1998).
10. D. J. Tozer and N. C. Handy, J. Chem. Phys. 109, 10180 (1998).
11. P. R. T. Schipper, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 112, 1344 (2000).
12. M. E. Casida and D. R. Salahub, J. Chem. Phys. 113, 8918 (2000).
13. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 114, 652 (2001).
14. M. Grüning, O. V. Gritsenko, S. J. A. van Gisbergen, and E. J. Baerends, J. Chem. Phys. 116, 9591 (2002).
15. J.-I. Iwata, K. Yabana, and G. F. Bertsch, J. Chem. Phys. 115, 8773 (2001).
16. H. H. Heinze, F. D. Sala, and A. Görling, J. Chem. Phys. 116, 9624 (2002).
17. P. Salek, O. Vahtras, T. Helgaker, and H. Ågren, J. Chem. Phys. 117, 9630 (2002).
18. L. Jensen, P. T. van Duijnen, and J. G. Snijders, J. Chem. Phys. 118, 514 (2003).
19. L. Jensen, P. T. van Duijnen, and J. G. Snijders, J. Chem. Phys. 119, 3800 (2003).
20. L. Jensen, P. T. van Duijnen, and J. G. Snijders, J. Chem. Phys. 119, 12998 (2003).
21. L. Bernasconi, M. Sprik, and J. Hutter, J. Chem. Phys. 119, 12417 (2003).
22. D. Sebastiani and U. Rothlisberger, J. Phys. Chem. B 108, 2807 (2004).
23. M. Sulpizi, P. Carloni, J. Hutter, and U. Rothlisberger, Phys. Chem. Chem. Phys. 5, 4798 (2003).
24. U. F. Röhrig, I. Frank, J. Hutter, A. Laio, J. Vande Vondele, and U. Rothlisberger, Chem. Phys. Chem. 4, 1177 (2003).
25. R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A 104, 5631 (2000).
26. C. Adamo and V. Barone, Chem. Phys. Lett. 330, 152 (2000).
27. M. Cossi and V. Barone, J. Chem. Phys. 115, 4708 (2001).
28. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
29. B. T. Thole and P. T. van Duijnen, Theor. Chim. Acta 55, 307 (1980).
30. U. C. Singh and P. A. Kollman, J. Comput. Chem. 7, 718 (1986).
31. P. A. Bash, M. J. Field, and M. Karplus, J. Am. Chem. Soc. 109, 8092 (1987).
32. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
33. V. Luzhkov and A. Warshel, J. Comput. Chem. 13, 199 (1992).
34. R. V. Stanton, D. S. Hartsough, and K. M. Merz, J. Phys. Chem. 97, 11868 (1993).
35. A. H. de Vries, P. T. van Duijnen, A. H. Juffer, J. A. C. Rullmann, J. P. Dijkman, H. Merenga, and B. T. Thole, J. Comput. Chem. 16, 37 (1995).
36. I. Tuñón, M. T. C. Martins-Costa, C. Millot, M. F. Ruiz-López, and J. L. Rivail, J. Comput. Chem. 17, 19 (1996).
37. J. Gao, in Reviews in Computational Chemistry, edited by K. B. Lipkowitz and D. B. Boyd (VCH, New York, 1995), Vol. 7, pp. 119-185.
38. J. Gao, Acc. Chem. Res. 29, 298 (1996).
39. Combined Quantum Mechanical and Molecular Mechanical Methods, ACS Symposium Series, Vol. 712, edited by J. Gao and M. A. Thompson (American Chemical Society, Washington, D.C., 1998).
40. H. Reis, M. G. Papadopoulos, C. Hättig, J. G. Ángyán, and R. W. Munn, J. Chem. Phys. 112, 6161 (2000).
41. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Mol. Struct.: THEOCHEM 632, 207 (2003).
42. B. T. Thole, Chem. Phys. 59, 341 (1981).
43. L. Jensen, P.-O. Åstrand, A. Osted, J. Kongsted, and K. V. Mikkelsen, J. Chem. Phys. 116, 4001 (2002).
44. R. Wortmann and D. M. Bishop, J. Chem. Phys. 108, 1001 (1998).
45. H. Reis, M. G. Papadopoulos, and D. N. Theodorou, J. Chem. Phys. 114, 876 (2001).
46. H. Reis, M. G. Papadopoulos, and A. Avramopoulos, J. Phys. Chem. A 107, 3907 (2003).
47. R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A 104, 4690 (2000).
48. R. W. Munn, Y. Luo, P. Macák, and H. Ågren, J. Chem. Phys. 114, 3105 (2001).
49. L. Jensen, P.-O. Åstrand, and K. V. Mikkelsen, J. Phys. Chem. B 108, 8226 (2004).
50. P. T. van Duijnen, A. H. de Vries, M. Swart, and F. Grozema, J. Chem. Phys. 117, 8442 (2002).
51. A. Willetts, J. E. Rice, D. M. Burland, and D. Shelton, J. Chem. Phys. 97, 7590 (1992).
52. R. W. Boyd, Nonlinear Optics (Academic, San Diego, 1992).
53. P. N. Prasad and D. J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers (Wiley, New York, 1991).
54. B. J. Orr and J. F. Ward, Mol. Phys. 20, 513 (1971).
55. D. P. Shelton and J. E. Rice, Chem. Rev. (Washington, D.C.) 94, 3 (1994).
56. H. A. Lorentz, The Theory of Electrons, 1st ed. (B. G. Teubner, Leipzig, 1909).
57. C. J. F. Böttcher, Theory of Electric Polarization, 2nd ed. (Elsevier, Amsterdam, 1973), Vol. 1.
58. P. N. Butcher and D. Cotter, The Elements of Nonlinear Optics, 1st ed. (Cambridge University Press, Cambridge, 1990).
59. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
60. D. M. Bishop, Rev. Mod. Phys. 62, 343 (1990).
61. J. D. Jackson, Classical Electrodynamics, 2nd ed. (J. Wiley, New York, 1975).
62. P. T. van Duijnen and M. Swart, J. Phys. Chem. A 102, 2399 (1998).
63. L. Jensen, P.-O. Åstrand, K. O. Sylvester-Hvid, and K. V. Mikkelsen, J. Phys. Chem. A 104, 1563 (2000).
64. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001).
65. ADF 2002.03, http://www.scm.com (2003).
66. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Comput. Phys. Commun. 118, 119 (1999).
67. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 103, 9347 (1995).
68. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 109, 10644 (1998).
69. D. P. Chong, M. Grüning, and E. J. Baerends, J. Comput. Chem. 24, 1582 (2003).
70. D. P. Chong, O. V. Grtisenko, and E. J. Baerends, J. Chem. Phys. 116, 1760 (2002).
71. M. Swart and P. T. van Duijnen, J. Comput. Chem. (to be published).
72. A. H. de Vries, P. T. van Duijnen, R. W. Zijlstra, and M. Swart, J. Electron Spectrosc. Relat. Phenom. 86, 49 (1997).
73. P. T. van Duijnen and A. H. de Vries, Int. J. Quantum Chem. 60, 1111 (1996).
74. P. T. van Duijnen, F. C. Grozema, and M. Swart, J. Mol. Struct.: THEOCHEM 464, 193 (1999).
75. S. Toxvaerd, Mol. Phys. 72, 159 (1991).
76. M. P. Allen and D. J. Tildesley, Computer Simulations of Liquids (Clarendon Press, Oxford, 1987).
77. M. Swart, P. T. van Duijnen, and J. G. Snijders, J. Comput. Chem. 22, 79 (2001).
78. J. Caldwell, L. X. Dang, and P. A. Kollman, J. Am. Chem. Soc. 112, 9144 (1990).
79. T. Simonson, Chem. Phys. Lett. 250, 450 (1996).
80. F. Kajzar and J. Messier, Phys. Rev. A 32, 2352 (1985).
81. I. Thormahlen, J. Straub, and U. Grigul, J. Phys. Chem. Ref. Data 14, 933 (1985).
82. M. Stähelin, C. R. Moylan, D. M. Burland, A. Willets, J. E. Rice, D. P. Shelton, and E. A. Donley, J. Chem. Phys. 98, 5595 (1993).
83. G. R. Meredith, B. Buchalter, and C. Hanzlik, J. Chem. Phys. 78, 1543 (1983).
84. U. Gubler and C. Bosshard, Phys. Rev. B 61, 10702 (2000).
85. C. Bosshard, P. Gubler, U. snd Kaatz, W. Mazerant, and U. Meier, Phys. Rev. B 61, 10688 (2000).
86. B. F. Levine and C. G. Bethea, J. Chem. Phys. 65, 2429 (1976).
87. P. Kaatz and D. P. Shelton, J. Chem. Phys. 105, 3918 (1996).
88. I. Shoji, T. Kondo, and R. Ito, Opt. Quantum Electron. 34, 797 (2002).
89. A. Willets and J. E. Rice, J. Chem. Phys. 99, 426 (1993).
90. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, Chem. Phys. Lett. 364, 379 (2002).
91. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 118, 1620 (2003).
92. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 119, 10519 (2003).
93. J. Kongsted, A. Osted, K. V. Mikkelsen, and O. Christiansen, J. Chem. Phys. 120, 3787 (2004).
94. S. L. Shostak, W. L. Ebenstein, and J. S. Muenter, J. Chem. Phys. 94, 5875 (1991).
95. A. J. Russel and M. A. Spackman, Mol. Phys. 84, 1239 (1995).
96. P. Kaatz, E. A. Donley, and D. P. Shelton, J. Chem. Phys. 108, 849 (1998).
97. G. R. Alms, A. K. Burnham, and W. H. Flygare, J. Chem. Phys. 63, 3321 (1975).