Theoretical study of infrared spectra perturbed by uniform electric fields: Ab initio calculations on H<inf>2</inf>O, NH<inf>3</inf>, H<inf>2</inf>CO, and C<inf>2</inf>H<inf>4</inf>

José Luis Andrés, Josep Martí, Miquel Duran, Agustí Lledós, Juan Bertrán

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29 Citations (Scopus)

Abstract

The changes in harmonic vibrational frequencies and line intensities with respect to different strengths of an applied electric field are computed using analytically calculated energy derivatives. The ground states of several small molecules are studied at the ab initio restricted Hartree-Fock self-consistent-field (RHF SCF) level with a double ζ plus polarization basis set. The dependence of vibrational frequencies and line intensities upon the applied field strength is discussed. © 1991 American Institute of Physics.
Original languageEnglish
Pages (from-to)3521-3527
JournalThe Journal of Chemical Physics
Volume95
Issue number5
DOIs
Publication statusPublished - 1 Jan 1991

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