Solvent Effects on Optical Absorption Spectra: The 1A1 — 1A2 Transition of Formaldehyde in Water

Journal of the American Chemical Society

Volumn 111, Issue 18, 1989, Pages 6948-6956

  Blair, John T ^a   Krogh Jespersen, Karsten ^a   Levy, Ronald M ^a  

^a RUTGERS UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33845182827     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00200a009     Document Type: Article

References (52)

1. (a) Warshel, A.; Levitt, M. J. Mol. Biol. 1976, 103, 227. (b) Warshel, A. J. Phys. Chem. 1979, 83, 1640. (c) Warshel, A.; Weiss, R. M. J. Am. Chem. Soc. 1980, 102, 6218. (d) Warshel, A.; Weiss, R. M. J. Am. Chem. Soc. 1981, 103, 446. (e) Warshel, A.; Russell, S. T. Q. Rev. Biophys. 1984, 17, 283.
2. (a) Herman, M.; Berne, B. J. Chem. Phys. 1983, 78, 4103. (b) Thirumalai, D.; Berne, B. J. Chem. Phys. Lett. 1985, 116, 471.
3. Kuharski, R. A.; Bader, J.S.; Chandler, D.; Sprik, M.; Klein, M. L.; Impey, R. W. J. Chem. Phys. 1988, 89, 3248.
4. Ohime, I. J. Chem. Phys. 1986, 85, 3342.
5. (a) Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1986, 7, 718. (b) Weiner, S.; Singh, U. C.; Kollman, P. A. J. Am. Chem. Soc. 1985, 107, 2219. (c) Cieplak, P.; Bash, P.; Singh, U. C.; Kollman, P. A. J. Am. Chem. Soc. 1987, 109, 6283.
6. (a) Madura, J. D.; Jorgensen, W. L. J. Am. Chem. Soc. 1986, 108, 2517. (b) Chandrasekhar, J. Smith, S.; Jorgensen, W. L. J. Am. Chem. Soc. 1985, 107, 154.
7. Bash, P. A.; Field, M. J.; Karplus, M. J. Am. Chem. Soc. 1987, 109, 8092.
8. Tapia, O.; Lluch, J. M.; Cardenas, R.; Andres, J. J. Am. Chem. Soc. 1989, 111, 829.
9. Clementi, E.; Kolos, W.; Lie, G. C.; Ranghino, G. Int. J. Quantum Chem. 1980, 17, 377.
10. Lybrand, T. P.; Kollman, P. A. J. Chem. Phys. 1985, 83, 2923.
11. Gao, J.; Garner, D. S.; Jorgensen, W. L. J. Am. Chem. Soc. 1986, 108, 4784.
12. Koehler, J. E. H.; Saenger, W.; Lesyng, B. J. Comput. Chem. 1987, 8, 1090.
13. Curtiss, L. A.; Halley, J. W.; Hautman, J.; Rahman, A. J. Chem. Phys. 1987, 86, 2319.
14. (a) Loring, R. F.; Mukamel, S. J. Chem. Phys. 1987, 87, 1272. (b) Sparpaglione, M.; Mukamel, S. J. Chem. Phys. 1988, 88, 3263, 4300.
15. Buckingham, A. D.; Fowler, P. W. Can. J. Chem. 1985, 63, 2018.
16. Jortner, J. J. Mol. Phys. 1962, 5, 257.
17. Sun, H.; Rice, S. A.; Jortner, J. J. Chem. Phys. 1964, 41, 3779.
18. Schweizer, K. S.; Chandler, D. J. Chem. Phys. 1983, 78, 4118.
19. Hall, R. W.; Wolynes, P. G. J. Chem. Phys. 1985, 83, 3214.
20. Blair, J. T.; Westbrook, J. D.; Levy, R. M.; Krogh-Jespersen, K. Chem. Phys. Lett. 1989, 154, 531. This describes preliminary aspects of the work performed for the present paper.
21. Brand, J. C. D. J. Chem. Soc. 1956, 858.
22. Hsieh, H. C.; Ermler, W. C. J. Comput. Chem. 1987, 9, 95.
23. Lavenir, E.; Bouteiller, Y.; Mijoule, C.; LeClerq, J. M. Chem. Phys. Lett. 1985, 117, 427.
24. Goddard, J. D.; Schaefer, H. F., III J. Chem. Phys. 1979, 70, 5117.
25. Bell, S. Mol. Phys. 1979, 37, 255, and references included therein.
26. Mehrotra, P. K.; Beveridge, D. L. J. Am. Chem. Soc. 1980, 102, 4287.
27. Pimentel, G. C.; McClellan, A. L. The Hydrogen Bond; Freeman: San Francisco, CA, 1960.
28. Jaffe, H. H.; Orchin, M. Theory and Applications of UVSpectroscopy, Wiley: New York, 1962.
29. Beiber, R.; Truempler, G. Helv. Chim. Acta 1947, 30, 1860.
30. Bercovici, T.; King, J.; Becker, R. S.; J. Chem. Phys. 1972, 56, 3956.
31. Streitwieser, A.; Kohler, B. J. Am. Chem. Soc. 1988, 110, 3769.
32. Jones, V. T.; Coon, J. B. J. Mol. Spectrosc. 1969, 31, 137.
33. Buckingham, A. D.; Ramsey, D. A.; Tyrell, J. Can. J. Phys. 1970, 48, 1242.
34. Iwata, S.; Morokuma, K. Chem. Phys. Lett. 1973, 19, 94.
35. Del Bene, J. J. Am. Chem. Soc. 1973, 95, 6517.
36. Cimiraglia, R.; Miertus, S.; Tomasi, J. Chem. Phys. Lett. 1981, 80, 286.
37. Taylor, P. R. J. Am. Chem. Soc. 1982, 104, 5248.
38. Rossky, P. J.; Schnitker, J. J. Phys. Chem. 1988, 92, 4277.
39. Wallqvist, A.; Martyna, G.; Berne, B. J. J. Phys. Chem. 1988, 92, 1721.
40. The Integrated Modeling Program Using Applied Chemical Theory (impact) program is a package developed by R. M. Levy and co-workers at Rutgers Univ.; for details see, e.g.: Bassolino, D. A.; Hirata, F.; Kitchen, D. B.; Kominos, D.; Pardi, A.; Levy, R. M. Int. J. Supercomputer Appl. 1988, 2, 41.
41. Berendsen, H. J. C.; Postma, J. P. M.; van Gunsteren, W. F.; Hermans, J. In Intermodular Forces; Pullman, B., Ed.; Reidel: Dordrecht, Holland, 1981; p 331.
42. Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. J. Comput. Chem. 1986, 7, 230.
43. Dupuis, M.; Spangler, D.; Wendoloski, J. GAMESS, NRCC Software Catalogue, Vol. 1, Program No. QC01, 1980. This original version of Gamess has been heavily modified by M. Schmidt, M. Gordon, and S. Elbert at Iowa and North Dakota State Universities, and by J. D. Westbrook, J. T. Blair, and K. Krogh-Jespersen at Rutgers University.
44. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257.
45. Dunning, T. H.; Hay, P. J. Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum Press: New York, 1977; p 1.
46. Reed, A. E.; Weinstock, R. B.; Weinhold, F. J. Chem. Phys. 1985, 83, 735.
47. Davidson, E. R. Chem. Phys. Lett. 1973, 21, 565.
48. Jorgensen, W. L.; Chandrasekhar, J.; Madura, J. D.; Impey, R. W.; Klein, M. L. J. Chem. Phys. 1983, 79, 926.
49. Jorgensen, W. L.; Ravimohan, C. J. Chem. Phys. 1985, 83, 3050.
50. Chandrasekhar, J.; Spellmeyer, D.; Jorgensen, W. L. J. Am. Chem. Soc. 1984, 106, 903.
51. Mulliken, R. S.; Ermler, W. C. Diatomic Molecules: Results of Ab Initio Calculations; Academic: New York, 1977; p 33.
52. Moule, D. C.; Walsh, A. D. Chem. Rev. 1975, 75, 67, and references therein.