Redesigning semiempirical-like pi-electron theory with second order effective valence shell Hamiltonian (ℋν) theory: Application to large protonated Schiff bases

Chemical Physics Letters

Volumn 257, Issue 3-4, 1996, Pages 229-237

  Martin, Charles H ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0030602740     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/0009-2614(96)00548-9     Document Type: Article

References (32)

1. [1] A. Takahashi and S. Mukamel, J. Chem. Phys. 103 (1995) 7144.
2. [2] K. Schulten, U. Dinur and B. Honig, J. Chem. Phys. 73 (1980) 3928.
3. [3] A. Warshel, Z.T. Chu and J.-K. Hwang, Chem. Phys. 158 (1991) 303.
4. [4] M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez and J.A. Pople, GAUSSIAN 94, Revision B.3. (Gaussian, Inc., Pittsburgh, PA, 1994).
5. [5] B.O. Roos, M.P. Fülscher, P.-Å. Malmqvist, M. Merchán and L. Serrano-Andrés, Theoretical studies of electronic spectra of organic molecules, in: Quantum mechanical electronic structure calculations with chemical accuracy, ed. S.R. Langhoff (Kluwer, Dordrecht, 1995).
6. [6] S.R. Gwaltney, M. Nooijen and R.J. Bartlett, Chem. Phys. Letters 248 (1996) 189.
7. [7] L.L. Ho, A.D. MacKerell and P.A. Bash, J. Am. Chem. Soc. (1995), submitted.
8. [8] M. Thompson, J. Phys. Chem. 99 (1995) 6374.
9. [9] A. Bifone, H.J.M. de Groot and F. Buda, Chem. Phys. Letters 248 (1996) 165.
10. [10] L.A. Curtiss, J.E. Carpenter, K. Raghavachari and J.A. Pople, J. Chem. Phys. 96 (1992) 9030.
11. [11] M.C. Zerner, in: Reviews in computational chemistry, Vol. II (VCH, New York, 1991).
12. [12] W. Thiel, Tetrahedron 44 (1988) 7393.
13. [13] K.F. Freed and M.G. Sheppard, J. Phys. Chem. 86 (1982) 2130.
14. [14] Y.S. Lee, K.F. Freed, H. Sun and D.L. Yeager, J. Chem. Phys. 79 (1983) 3862.
15. [15] K.F. Freed, in: Conceptual trends in quantum chemistry, Vol. II, eds. E. Kayachko and J.-L. Calais (Kluwer, Amsterdam, 1995).
16. [16] R.L. Graham and K.F. Freed, J. Chem. Phys. 96 (1992) 1304.
17. [17] C.H. Martin, R.L. Graham and K.F. Freed, J. Chem. Phys. 99 (1993) 7833.
18. [18] C.H. Martin, R.L. Graham and K.F. Freed, J. Phys. Chem. 98 (1994) 3467.
19. [19] C.H. Martin and K.F. Freed, J. Chem. Phys. 101 (1994) 5929.
20. [20] C.H. Martin and K.F. Freed, J. Phys. Chem. 99 (1995) 2701.
21. [21] C.H. Martin, J. Phys. Chem. (1996), submitted.
22. [22] S.Y. Lee and K.F. Freed, J. Chem. Phys., in press.
23. [23] J. Stevens, K.F. Freed, M.F. Arendt and R.L. Graham, J. Chem. Phys. 101 (1994) 4832.
24. [24] J.A. Pople, Intern. J. Quantum Chem. 37 (1990) 349.
25. [25] K. Jug, Theoret. Chim. Acta 74 (1969) 91.
26. [26] R.G. Parr, The quantum theory of molecular electronic structure (Benjamin, New York, 1963).
27. [27] C.H. Martin and K.F. Freed, J. Chem. Phys. 100 (1994) 7454.
28. [28] C.H. Martin and K.F. Freed, J. Chem. Phys. 101 (1994) 4011.
29. [29] C.H. Martin and K.F. Freed, J. Chem. Phys. (1996), submitted.
30. [30] P. Du, S.C. Racine and E.R. Davidson, J. Phys. Chem. 94 (1990) 3944.
31. [31] J.T.H. Dunning, J. Chem. Phys. 90 (1989) 1007.
32. [32] D. Xu, C. Martin and K. Schulten, Biophys. J. 70 (1996) 453.