Influence of an external uniform electric field on harmonic vibrational frequencies. Analytic energy second derivatives for closed-shell restricted Hartree-Fock wave functions with an applied uniform electric field

Miquel Duran, José Luis Andrés, Agustí Lledós, Juan Bertrá̂n

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Resumen

Expressions are given for analytic determination of energy second derivatives of closed-shell restricted Hartree-Fock (RHF) wave functions under the effect of an external uniform electric field. In this way, harmonic vibrational frequencies can be computed. Application of the theoretical method to the methane molecule is presented, and comparison with the induced changes in vibrational bands of its experimental infrared spectrum is carried out. © 1988 American Institute of Physics.
Idioma originalInglés
Páginas (desde-hasta)328-333
PublicaciónThe Journal of Chemical Physics
Volumen90
N.º1
DOI
EstadoPublicada - 1 ene 1989

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