Ionization energies and electron affinities of some steroids calculated with the semiempirical HAM/3 method

Journal of Molecular Structure: THEOCHEM

Volumn 391, Issue 1-2, 1997, Pages 169-178

  Takahata, Yuji ^a   Vendrame, Rosana ^a  

^a UNIVERSITY OF CAMPINAS   (Brazil)

Author keywords

Electron affinity; Ionization energy; Semiempirical HAM 3 method; Steroid

Indexed keywords

EID: 0007594602     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(96)04783-5     Document Type: Article

References (12)

1. T. Cvitas, B. Kovac, Lj. Pasa-Tolic, B. Ruscic, L. Klasinc, J.V. Knop, N.S. Bhacca and S.P. McGlynn, Pure Appl. Chem., 61 (1989) 2139.
2. Lj. Pasa-Tolic, L. KLasinc, H. Spiegl, J.V. Knop and S.P. McGlynn, Int. J. Quantum Chem., 41 (1992) 815.
3. E. Lindholm and L. Asbrink, Molecular Orbitals and their Energies, Studied by the Semiempirical HAM Method, in G. Berthier et al. (Eds.), Lecture Notes in Chemistry 38, Springer-Verlag, Berlin, 1985.
4. Y. Takahata, Int. J. Quantum Chem., 30 (1986) 453.
5. Y. Takahata, J. Mol. Struct. (Theochem), 150 (1987) 309.
6. Y. Takahata, J. Mol. Struct. (Theochem), 283 (1993) 289.
7. Y. Takahata, J. Mol. Struct. (Theochem), 335 (1995) 229.
8. R. Vendrame and Y. Takahata, An. Acad. Bras. Ciênc., 67 (1995) 403.
9. L. Asbrink, C. Fridh and E. Lindholm, QCPE, 12 (1980) 393.
10. E. Lindholm, Molecular physics based on quantum mechanics, Lecture notes, part II, Applications, The Royal Institute of Technology, Stockholm, 1980, p. H.21.
11. D.P. Chong, Theor. Chim. Acta (Berlin), 51 (1979) 55.
12. L. Klasinc, Lj. Pasa-Tolic, H. Spiegl, J.V. Knop and S.P. Mcglynn, Comput. Chem., 14 (1990) 287.