Second-harmonic generation of solvated molecules using multiconfigurational self-consistent-field quadratic response theory and the polarizable continuum model

Journal of Chemical Physics

Volumn 123, Issue 14, 2005, Pages

  Frediani, Luca ^a,b   Ågren, Hans ^a   Ferrighi, Lara ^b   Ruud, Kenneth ^b  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^b UNIVERSITY OF TROMSØ   (Norway)

Author keywords

[No Author keywords available]

Indexed keywords

CONTINUUM MECHANICS; FUNCTIONS; MATHEMATICAL MODELS; OLIGOMERS; QUADRATIC PROGRAMMING; SECOND HARMONIC GENERATION;

MOLECULAR-SHAPED CAVITY; PUSH-PULL OLIGOMERS; QUADRATIC RESPONSE; SOLVATED MOLECULES;

MOLECULAR DYNAMICS;

EID: 84962430588     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2055180     Document Type: Article

References (50)

1. P. N. Prasad and D. J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers (Wiley, New York, 1991).
2. D. R. Kanis, M. A. Ratner, and T. J. Marks, Chem. Rev. (Washington, D.C.) 94, 195 (1994).
3. P. Norman and K. Ruud, Nonlinear Optical Properties of Matter: From Molecules to Condensed Phases (Kluwer, Dordrecht, accepted).
4. H. Hettema, H. J. A. Jensen, P. Jørgensen, and J. Olsen, J. Chem. Phys. 97, 1174 (1992).
5. P. Norman, D. Jonsson, O. Vahtras, and H. Ågren, Chem. Phys. 203, 23 (1996).
6. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, Phys. Rev. Lett. 78, 3097 (1997).
7. S. J. A. van Gisbergen, J. G. Snijders, and E. J. Baerends, J. Chem. Phys. 109, 10644 (1998).
8. P. Sałek, O. Vahtras, T. Helgaker, and H. Ågren, J. Chem. Phys. 117, 9630 (2002).
9. B. Jansik, P. Sałek, D. Jonsson, O. Vahtras, and H. Ågren, J. Chem. Phys. 122, 054107 (2005).
10. D. Jonsson, P. Norman, and H. Ågren, J. Chem. Phys. 105, 6401 (1996).
11. C. Hättig, O. Christiansen, H. Koch, and P. Jørgensen, Chem. Phys. Lett. 269, 428 (1997).
12. C. Hättig, O. Christiansen, and P. Jørgensen, Chem. Phys. Lett. 282, 139 (1998).
13. T. Helgaker, H. J. A. Jensen, P. Jørgensen, DALTON, an ab initio electronic structure program, release 1.2, http://www.kjemi.uio.no/software/ dalton/dalton.html, 2001
14. J. Tomasi and M. Persico, Chem. Rev. (Washington, D.C.) 94, 2027 (1994).
15. K. O. Sylvester-Hvid, K. V. Mikkelsen, D. Jonsson, P. Norman, and O. Vahtras, J. Chem. Phys. 109, 5576 (1998).
16. S. Miertus, E. Scrocco, and J. Tomasi, Chem. Phys. 55, 117 (1981).
17. C. Amovilli, V. Barone, R. Cammi, E. Cances, M. Cossi, B. Mennucci, C. S. Pomelli, and J. Tomasi, Adv. Quantum Chem. 32, 227 (1999).
18. J. Tomasi, R. Cammi, and B. Mennucci, Int. J. Quantum Chem. 75, 783 (1999).
19. R. Cammi, M. Cossi, B. Mennucci, and J. Tomasi, J. Chem. Phys. 105, 10556 (1996).
20. R. Cammi, B. Mennucci, and J. Tomasi, J. Am. Chem. Soc. 120, 8834 (1998).
21. B. Mennucci, R. Cammi, and J. Tomasi, Int. J. Quantum Chem. 75, 767 (1999).
22. E. Canćs and B. Mennucci, J. Math. Chem. 23, 309 (1998).
23. E. Canćs, B. Mennucci, and J. Tomasi, J. Chem. Phys. 107, 3032 (1997).
24. B. Mennucci, E. Canćs, and J. Tomasi, J. Phys. Chem. B 101, 10506 (1997).
25. R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud, and K. V. Mikkelsen, J. Chem. Phys. 117, 13 (2002).
26. R. Cammi, L. Frediani, B. Mennucci, and K. Ruud, J. Chem. Phys. 119, 5818 (2003).
27. C. J. F. Böttcher, Theory of Electric Polarization (Elsevier, Amsterdam, 1973), Vol. 1.
28. Y. Luo, P. Norman, H. Ågren, K. O. Sylvester-Hvid, and K. V. Mikkelsen, Phys. Rev. E 57, 4778 (1998).
29. Y. Luo, P. Norman, and H. Ågren, J. Chem. Phys. 109, 3589 (1998).
30. R. Cammi, B. Mennucci, and J. Tomasi, J. Phys. Chem. A 102, 870 (1998).
31. R. Cammi, C. Cappelli, S. Corni, and J. Tomasi, J. Phys. Chem. A 1089-5639 10.1021/jp001749z 104, 9874 (2000); R. Cammi, C. Cappelli, S. Corni, and J. Tomasi, J. Phys. Chem. A 106, 6426(E) (2002).
32. R. Cammi, C. Cappelli, S. Corni, and J. Tomasi, J. Phys. Chem. A 1089-5639 10.1021/jp001749z 104, 9874 (2000); R. Cammi, C. Cappelli, S. Corni, and J. Tomasi, J. Phys. Chem. A 106, 6426(E) (2002).
33. S. Corni, C. Cappelli, M. Del Zoppo, and J. Tomasi, J. Phys. Chem. A 107, 10261 (2003).
34. J. Linderberg and Y. Öhrn, Propagators in Quantum Chemistry (Academic, London, 1973).
35. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-Structure Theory (Wiley, New York, 2002).
36. R. Cammi and J. Tomasi, J. Comput. Chem. 16, 1449 (1995).
37. H. Kim and J. T. Hynes, J. Chem. Phys. 93, 5194 (1990).
38. R. Cammi and J. Tomasi, Int. J. Quantum Chem. 29, 465 (1995).
39. M. A. Aguilar, F. J. O. Del Valle, and J. Tomasi, J. Chem. Phys. 98, 7375 (1993).
40. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998).
41. R. Cammi and J. Tomasi, Int. J. Quantum Chem. 60, 297 (1996).
42. J. Olsen and P. Jørgensen, J. Chem. Phys. 82, 3235 (1985).
43. J. Olsen and P. Jørgensen, in Modern Electronic Structure Theory, edited by, D. R. Yarkony, (World Scientific, New York, 1995), p. 857.
44. T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
45. D. N. Rao, N. K. M. N. Srinivas, P. Gangopadhyay, and T. P. Radhakrishnan, J. Phys. Chem. A 108, 5213 (2004).
46. B. Mennucci and J. Tomasi, J. Chem. Phys. 106, 5151 (1997).
47. D. M. Chipman, J. Chem. Phys. 110, 8012 (1999).
48. E. Cances and B. Mennucci, J. Chem. Phys. 115, 6130 (2001).
49. P. Kaatz and D. P. Shelton, J. Chem. Phys. 105, 3918 (1996).
50. P. Kaatz, E. A. Donley, and D. P. Shelton, J. Chem. Phys. 108, 849 (1998).