Calculation of Ground and Excited State Potential Surfaces of Conjugated Molecules.1 I. Formulation and Parametrization

Journal of the American Chemical Society

Volumn 94, Issue 16, 1972, Pages 5612-5625

  Warshel, A ^a   Karplus, M ^a  

^a HARVARD UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 17044377101     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja00771a014     Document Type: Article

References (60)

1. U. Kaldor and I. Shavitt, J. Chem. Phys., 48, 191 (1968);
2. R. J. Buenker, S. D. Peyerimhoff, and W. E. Kammer, J. Chem. Phys., 55, 814 (1971).
3. See, for example, J. E. Williams, P. J. Stand, and P. v. R. Schleyer, Annu, Rev. Phys. Chem., 19, 531 (1969);
4. S. Lifson and A. Warshel, J. Chem. Phys., 49, 5116 (1968);
5. A. Warshel and S. Lifson, J. Chem. Phys., 53, 8582 (1970).
6. M. Levitt and S. Lifson, J. Mol. Biol., 46, 269 (1969);
7. M. Levitt, Nature (London), 224, 759 (1969).
8. C. Trie, J. Chem. Phys., 51, 4778 (1969).
9. For recent reviews, see R. Daudel and C. Sandorfy, “Semiempirical Wave Mechanical Calculations on Polyatomic Molecules,” Yale University Press, New Haven, Conn., 1971;
10. G. Klopman and B. O. Leary, Top. Curr. Chem., 15, 415 (1970).
11. For recent examples of such calculations, see K. Machida, M. Nakatsuji, H. Kato, and T. Yonezawa, J. Chem. Phys., 53, 1305 (1970);
12. J. M. McIver, Jr., and A. Komorwicki, Chem. Phys. Lett., 10, 303 (1971).
13. For a review, see M. J. S. Dewar, “The Molecular Orbital Theory of Organic Chemistry,” McGraw-Hill, New York, N. Y., 1969.
14. L. Salem, “The Molecular Orbital Theory of Conjugated Systems,” W. A. Benjamin, New York, N. Y., 1966.
15. For some exceptions, see M. J. S. Dewar, and A. J. Harget, Proc. Roy. Soc., Ser. A, 315, 443 (1970),
16. and B. Honig and M. Karplus, Nature (London), 229, 558 (1971).
17. A. Warshel and M. Karplus, to be published.
18. N. C. Baird, Mol. Phys., 18, 39 (1970).
19. I. Fisher-Hjalmars, J. Chem. Phys., 42, 1962 (1965).
20. A. Warshel, M. Levitt, and S. Lifson, J. Mol. Spectrosc., 33, 84 (1970);
21. S. Karplus and S. Lifson, Biopolymers, 10, 1973 (1971).
22. R. G. Parr and B. L. Crawford, J. Chem. Phys., 16, 526 (1948).
23. J. A. Pople, Trans. Faraday Soc., 49, 1375 (1953); see also ref 8 and 9.
24. R. S. Mulliken, J. Chim. Phys., 46, 497 (1949).
25. P. O. Lowdin, J. Chem. Phys., 18, 365 (1950);
26. See, for example, R. Moccia, Theor. Chim. Acta, 8, 8 (1967).
27. For a discussion of orbital following, see D. M. Schrader and M. Karplus, J. Chem. Phys., 40, 1593 (1964);
28. D. M. Schrader, J. Chem. Phys., 46 3895 (1967);
29. D. M. Schrader and K. Morokuma, Mol. Phys., 21, 1033 (1971).
30. K. Nishimoto and N. Malaga, Z. Phys. Chem. (Frankfurt am Main), 12, 335 (1957).
31. K. Ohno, Theor. Chim. Acta, 2, 219 (1964).
32. S. Kondo, E. Hirota, and Y. Morino, J. Mol. Spectrosc., 28, 471, (1968).
33. R. Fletcher, Comput. J., 10, 392 (1968).
34. D. J. Williams, J. Chem. Phys., 45, 3770 (1966);
35. R. Pariser and R. G. Parr, J. Chem. Phys., 21, 767 (1953).
36. H. C. Longuet-Higgins and L. Salem, Proc. Roy. Soc., Ser. A, 251, 172 (1959).
37. M. J. S. Dewar and G. Klopman, J. Amer. Chem. Soc., 89, 3089 (1967).
38. D. L. Beveridge and J. Hinze, J. Amer. Chem. Soc., 93, 3107 (1971).
39. K. Machida, J. Chem. Phys., 44, 4186 (1966);
40. W. L. Smith and I. M. Mills, J. Chem. Phys., 40, 2095 (1964).
41. T. Shimanouchi, J. Chem. Phys., 26, 594 (1957).
42. T. Shimanouchi, J. Chem. Phys., 17, 245, 734, 848 (1949).
43. A. Warshel and S. Lifson, Chem. Phys. Lett., 4, 255 (1969).
44. R. B. Mair and D. R. Hornig, J. Chem. Phys., 17, 1236 (1949).
45. C. A. Coulson and H. C. Longuet-Higgins, Proc. Roy. Soc., Ser. A, 191, 39 (1947);
46. J. G. Aston, G. Szasz, H. W. Wooley, and F. G. Brickwedde, J. Chem. Phys., 14, 67 (1946).
47. E. R. Lippincott, C. E. White, and J. P. Sibilia, J. Amer. Chem. Soc., 80, 2926 (1958);
48. E. R. Lippincott and T. E. Kenney, J. Amer. Chem. Soc., 84, 3641 (1962);
49. E. M. Popov and G. A. Kogan, Opt. Spectrosc., 17, 362 (1964);
50. R. M. Gavin, Jr., and S. A. Rice, J Chem. Phys., 55, 2675 (1971).
51. G. Dallinga and L. H. Toneman, J. Mol. Struct., 1, 11 (1967–1968).
52. H. Oberhammer and S. H. Bauer, J. Amer. Chem. Soc., 91, 10 (1969).
53. M. Traetteberg, Acta Chem. Scand., 22, 2305 (1968).
54. S. S. Butcher, J. Chem. Phys., 42, 1830 (1965).
55. A. F. Beecham, J. Fridrichsons, and A. L. McMathieson, Tetrahedron Lett., 27, 3131 (1966).
56. For an example of the treatment of large amplitude motion in the interpretation of electron diffraction results, see A. Yokozcki, K. Kuchitsu, and Y. Morino, Bull. Chem. Soc. Jap., 43, 2017 (1970).
57. C. DiLauro, N. Neto, and S. Califano, J. Mol. Struct., 3, 219 (1969).
58. M. Tratteberg, Acta Chem. Scand., 22, 628 (1968).
59. W. Drenth and E. H. Weibenga, Acta Crystallogr., 8, 755 (1955).
60. H. Schuler, E. Lutz, and G. Arnold, Spectrochim. Acta, 17, 1043 (1961).