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

doi:10.1063/1.456533

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

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

31 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	328-333
Journal	The Journal of Chemical Physics
Volume	90
Issue number	1
DOIs	https://doi.org/10.1063/1.456533
Publication status	Published - 1 Jan 1989

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title = "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",

abstract = "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. {\textcopyright} 1988 American Institute of Physics.",

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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. / Duran, Miquel; Andrés, José Luis; Lledós, Agustí et al.
In: The Journal of Chemical Physics, Vol. 90, No. 1, 01.01.1989, p. 328-333.

Research output: Contribution to journal › Article › Research › peer-review

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T1 - 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

AU - Duran, Miquel

AU - Andrés, José Luis

AU - Lledós, Agustí

AU - Bertrá̂n, Juan

PY - 1989/1/1

Y1 - 1989/1/1

N2 - 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.

AB - 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.

U2 - 10.1063/1.456533

DO - 10.1063/1.456533

M3 - Article

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EP - 333

JO - The Journal of Chemical Physics

JF - The Journal of Chemical Physics

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