Solvent effects in emission spectroscopy: A Monte Carlo quantum mechanics study of the n←π* shift of formaldehyde in water

Journal of Chemical Physics

Volumn 113, Issue 20, 2000, Pages 9132-9139

  Coutinho, Kaline ^a   Canuto, Sylvio ^b  

^a UNIVERSIDADE DE MOGI DAS CRUZES   (Brazil)

^b UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTROSTATICS; EMISSION SPECTROSCOPY; GROUND STATE; HYDROGEN BONDS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; POLARIZATION; QUANTUM THEORY; SOLVENTS; WATER;

STOKES SHIFT;

FORMALDEHYDE;

EID: 84961982748     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1320827     Document Type: Article

References (67)

1. C. Reichardt, Solvent Effects in Organic Chemistry (Verlag Chemie, Weinheim, 1979).
2. J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
3. C. J. Cramer and D. G. Thrular, in Solvent Effects and Chemical Reactions, edited by O. Tapia and J. Bertrán (Kluwer, Dordrecht, 1996), p. 1; Chem. Rev. 99, 2161 (1999).
4. C. J. Cramer and D. G. Thrular, in Solvent Effects and Chemical Reactions, edited by O. Tapia and J. Bertrán (Kluwer, Dordrecht, 1996), p. 1; Chem. Rev. 99, 2161 (1999).
5. P. Ogilby, Acc. Chem. Res. 32, 512 (1999).
6. L. Onsager, J. Am. Chem. Soc. 58, 1486 (1936).
7. J. G. Kirkwood, J. Chem. Phys. 2, 351 (1934).
8. O. Tapia and O. Goscinski, Mol. Phys. 29, 1653 (1975).
9. J. L. Rivail and D. Rinaldi, Chem. Phys. 18, 233 (1976).
10. S. Miertus, E. Scrocco, and J. Tomasi, J. Chem. Phys. 55, 117 (1981).
11. M. M. Karelson and M. C. Zerner, J. Phys. Chem. 96, 6949 (1992).
12. A. Klamt and G. Schüürman, J. Chem. Soc., Perkin Trans. 2, 799 (1993).
13. C. J. Cramer and D. G. Truhlar, J. Am. Chem. Soc. 113, 8305 (1991).
14. E. Cances, B. Mennucci, and J. Tomasi, J. Chem. Phys. 107, 3032 (1997).
15. C. Chipot, D. Rinaldi, and J. L. Rivail, Chem. Phys. Lett. 191, 287 (1991).
16. K. V. Mikkelsen, H. Ågren, H. J. A. Jensen, and T. Helgaker, J. Chem. Phys. 89, 3086 (1988).
17. O. Christiansen and K. V. Mikkelsen, J. Chem. Phys. 110, 1365 (1999).
18. A. Warshel and M. Levitt, J. Mol. Biol. 103, 227 (1976).
19. M. J. Field, P. A. Bash, and M. Karplus, J. Comput. Chem. 11, 700 (1990).
20. J. Gao and X. Xia, Science 258, 631 (1992).
21. D. Bakowies and W. Thiel, J. Phys. Chem. 100, 10580 (1996).
22. M. A. Thompson, J. Phys. Chem. 100, 14494 (1996).
23. J. Gao and C. Alhambra, J. Am. Chem. Soc. 119, 2962 (1997).
24. R. Cammi, B. Mennucci, and J. Tomasi, J. Am. Chem. Soc. 120, 8834 (1998).
25. J. T. Blair, K. Krogh-Jespersen, and R. M. Levy, J. Am. Chem. Soc. 111, 6948 (1989).
26. J. Gao, J. Am. Chem. Soc. 116, 9324 (1994).
27. J. Zeng, N. S. Hush, and J. R. Reimers, J. Chem. Phys. 99, 1496 (1993).
28. A. Broo, G. Pearl, and M. C. Zerner, J. Phys. Chem. A 101, 2478 (1997).
29. K. Coutinho, S. Canuto, and M. C. Zerner, J. Chem. Phys. 112, 9874 (2000).
30. S. Canuto and K. Coutinho, Int. J. Quantum Chem. 77, 192 (2000).
31. M. L. Sánchez, M. E. Martin, M. A. Aguilar, and F. J. Olivares, Chem. Phys. Lett. 310, 195 (1999).
32. K. Coutinho, M. J. Oliveira, and S. Canuto, Int. J. Quantum Chem. 66, 249 (1998).
33. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Clarendon, 1987).
34. M. Levy, D. B. Kitchen, J. T. Blair, and K. Krogh-Jespersen, J. Phys. Chem. 94, 4470 (1990).
35. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. 100, 7443 (1994); Chem. Phys. Lett. 214, 391 (1993).
36. S. Ten-no, F. Hirata, and S. Kato, J. Chem. Phys. 100, 7443 (1994); Chem. Phys. Lett. 214, 391 (1993).
37. H. Houjou, M. Sakurai, and Y. Inoue, J. Chem. Phys. 107, 5652 (1997).
38. B. Mennucci, R. Cammi, and J. Tomasi, J. Chem. Phys. 109, 2798 (1998).
39. T. D. Poulsen, P. R. Ogilby, and K. V. Mikkelsen, J. Chem. Phys. 111, 2678 (1999).
40. M. L. Sánchez, M. A. Aguilar, and F. J. Olivares del Valle, J. Phys. Chem. 99, 15758 (1995).
41. B. L. van Duuren, Chem. Rev. 63, 325 (1963).
42. P. Suppan and N. Ghoneim, Solvatochromism (The Royal Society of Chemistry, Cambridge, 1997).
43. H. Fukunaga and K. Morokuma, J. Phys. Chem. 97, 59 (1993).
44. K. V. Mikkelsen, A. Cesar, H. Ågren, and H. J. A. Jensen, J. Chem. Phys. 103, 9010 (1995).
45. C. J. Cramer and D. C. Thrular, J. Am. Chem. Soc. 113, 8305 (1991).
46. J. S. Bader and B. J. Berne, J. Chem. Phys. 104, 1293 (1996).
47. J. Iwata and K. Morokuma, J. Am. Chem. Soc. 95, 7563 (1973).
48. J. E. Del Bene, J. Am. Chem. Soc. 95, 6517 (1973).
49. S. E. Debolt and P. A. Kollman, J. Am. Chem. Soc. 112, 7515 (1990).
50. T. Fox and N. Rösch, Chem. Phys. Lett. 191, 33 (1992).
51. J. S. Bader, C. M. Cortis, and B. J. Berne, J. Chem. Phys. 106, 2372 (1997).
52. P. R. Taylor, J. Am. Chem. Soc. 104, 5248 (1982).
53. K. Naka, A. Morita, and S. Kato, J. Chem. Phys. 110, 3484 (1999).
54. J. Ridley and M. C. Zerner, Theor. Chim. Acta 32, 111 (1973).
55. S. Canuto, K. Coutinho, and M. C. Zerner, J. Chem. Phys. 112, 7293 (2000).
56. N. Metropolis, A. W. Rosenbluth, M. N. Rosenbluth, A. H. Teller, and E. Teller, J. Chem. Phys. 21, 1087 (1953).
57. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren, and J. Hermans, Intermolecular Forces, edited by B. Pullmam (Reidel, Dordrecht, 1981), p. 331.
58. K. Coutinho and S. Canuto; DICE: A Monte Carlo program for molecular liquid simulation, University of São Paulo.
59. K. Coutinho and S. Canuto, Adv. Quantum Chem. 28, 89 (1997).
60. C. Chatfield, The Analysis of Time Series. An Introduction, 3rd ed. (Chapman and Hall, New York, 1984).
61. R. Krätschmer, K. Binder, and D. Stauffer, J. Stat. Phys. 15, 267 (1976).
62. ZINDO: A semi empirical program package, M. C. Zerner, University of Florida. Gainesville, FL 32611.
63. W. L. Jorgensen, J. D. Madura, and C. J. Swensen, J. Am. Chem. Soc. 106, 6638 (1984).
64. W. L. Jorgensen, J. Chandrasekhur, J. D. Madura, R. W. Impey, and M. L. Klein, J. Chem. Phys. 79, 926 (1983).
65. K. Coutinho, N. Saavedra, and S. Canuto, J. Mol. Struct. (Theochem), 466, 69 (1999).
66. K. Coutinho and S. Canuto, in preparation.
67. N. Rösch and M. C. Zemer, J. Phys. Chem. 98, 5817 (1994).