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

Departament de Química

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Resum

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 original	Anglès
Pàgines (de-a)	328-333
Revista	The Journal of Chemical Physics
Volum	90
Número	1
DOIs	https://doi.org/10.1063/1.456533
Estat de la publicació	Publicada - 1 de gen. 1989

Accés al document

10.1063/1.456533

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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.",

author = "Miquel Duran and Andr{\'e}s, {Jos{\'e} Luis} and Agust{\'i} Lled{\'o}s and Juan Bertr{\'a}̂n",

year = "1989",

month = jan,

day = "1",

doi = "10.1063/1.456533",

language = "English",

volume = "90",

pages = "328--333",

journal = "The Journal of Chemical Physics",

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Duran, M, Andrés, JL, Lledós, A & Bertrá̂n, J 1989, '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', The Journal of Chemical Physics, vol. 90, núm. 1, pàg. 328-333. https://doi.org/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. / Duran, Miquel; Andrés, José Luis; Lledós, Agustí et al.
In: The Journal of Chemical Physics, Vol. 90, Núm. 1, 01.01.1989, pàg. 328-333.

Producció científica: Contribució a revista › Article › Recerca › Avaluat per experts

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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

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AU - Bertrá̂n, Juan

PY - 1989/1/1

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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.

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