Artículos de revistas
A Ham/3 Study Of Photoelectron Spectra Of Benzoic Acid And Its Derivatives
Registro en:
Journal Of Molecular Structure: Theochem. , v. 108, n. 3-4, p. 269 - 279, 1984.
1661280
10.1016/0166-1280(84)85011-3
2-s2.0-30244526775
Autor
Takahata Y.
Institución
Resumen
The ultraviolet photoelectron spectra of benzoic acid and its derivatives in the literature are analysed by the semiempirical HAM/3 method. Agreement between theory and experiment in the low-energy regions of these spectra is satisfactory. HAM/3 assignment is proposed for the high-energy regions of the spectra where no experimental information is available. HAM/3 reproduced very well chemical substitution effects that were observed experimentally. © 1984. 108 3-4 269 279 Chong, (1979) Theor. Chim. Acta, 51, p. 55 Åsbrink, Fridh, Lindholm, (1977) Chem. Phys. Lett., 52, p. 63 Åsbrink, Fridh, Lindholm, (1977) Chem. Phys. Lett., 52, p. 69 Åsbrink, Fridh, Lindholm, (1977) Chem. Phys. Lett., 52, p. 76 Frost, Lau, McDowell, Westwood, (1982) J. Mol. Struct., 90, p. 283 Chong, (1982) J. Mol. Sci. (China), 2, p. 55 Meeks, Wahlborg, McGlynn, (1981) J. Electron Spectrosc. Relat. Phenom., 22, p. 43 Åsbrink, Fridh, Lindholm, (1980) Q.C.P.E., 12, p. 393 Dewar, Thiel, (1977) J. Am. Chem. Soc., 99, p. 4899 Pople, Gordon, (1967) J. Am. Chem. Soc., 89, p. 4253 Palmer, Moyes, Spiers, Ridyard, (1979) J. Mol. Struct., 53, p. 235