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

doi:10.1063/1.460854

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

Department of Chemistry

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

30 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 language	English
Pages (from-to)	3521-3527
Journal	The Journal of Chemical Physics
Volume	95
Issue number	5
DOIs	https://doi.org/10.1063/1.460854
Publication status	Published - 1 Jan 1991

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@article{071d8a9404c647e5a4d9abc00fe75ea2,

title = "Theoretical study of infrared spectra perturbed by uniform electric fields: Ab initio calculations on H2O, NH3, H2CO, and C2H4",

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. {\textcopyright} 1991 American Institute of Physics.",

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

year = "1991",

month = jan,

day = "1",

doi = "10.1063/1.460854",

language = "English",

volume = "95",

pages = "3521--3527",

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}

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> / Andrés, José Luis; Martí, Josep; Duran, Miquel; Lledós, Agustí; Bertrán, Juan.

In: The Journal of Chemical Physics, Vol. 95, No. 5, 01.01.1991, p. 3521-3527.

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

TY - JOUR

T1 - Theoretical study of infrared spectra perturbed by uniform electric fields: Ab initio calculations on H2O, NH3, H2CO, and C2H4

AU - Andrés, José Luis

AU - Martí, Josep

AU - Duran, Miquel

AU - Lledós, Agustí

AU - Bertrán, Juan

PY - 1991/1/1

Y1 - 1991/1/1

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AB - 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.

U2 - 10.1063/1.460854

DO - 10.1063/1.460854

M3 - Article

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SP - 3521

EP - 3527

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