Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics

Valérie Wathelet, Benoît Champagne, David H. Mosley, Jean-Marie André, Sandro Massidda

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

The vibrational frequency of selected diatomic molecules (H2, N2, F2, HF, CO) has been calculated from Car-Parrinello molecular dynamics. The associated electronic energies have been obtained within the Born-Oppenheimer approximation by using the local density functional scheme where plane waves and pseudopotentials are used. Our vibrational frequency results, extrapolated to zero effective fictitious mass values, are in good agreement with the experimental values for H2, N2, HF and CO, whereas for F2 our calculated value is larger. The optimized bond lengths and the harmonic vibrational frequencies obtained by a local density functional scheme with plane waves have been compared with other theoretical methods (Hartree-Fock, MP2, CCSD(T), DFT using Gaussian basis sets). There is good agreement between the LDA procedure using plane-wave or Gaussian-type orbital basis sets.

langue originaleAnglais
Pages (de - à)506-512
Nombre de pages7
journalChemical Physics Letters
Volume275
Numéro de publication5-6
étatPublié - 5 sept. 1997

Empreinte digitale

Vibrational spectra
diatomic molecules
Molecular dynamics
plane waves
Railroad cars
Carbon Monoxide
molecular dynamics
Molecules
Born approximation
Born-Oppenheimer approximation
Bond length
Discrete Fourier transforms
pseudopotentials
harmonics
orbitals
electronics
energy

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abstract = "The vibrational frequency of selected diatomic molecules (H2, N2, F2, HF, CO) has been calculated from Car-Parrinello molecular dynamics. The associated electronic energies have been obtained within the Born-Oppenheimer approximation by using the local density functional scheme where plane waves and pseudopotentials are used. Our vibrational frequency results, extrapolated to zero effective fictitious mass values, are in good agreement with the experimental values for H2, N2, HF and CO, whereas for F2 our calculated value is larger. The optimized bond lengths and the harmonic vibrational frequencies obtained by a local density functional scheme with plane waves have been compared with other theoretical methods (Hartree-Fock, MP2, CCSD(T), DFT using Gaussian basis sets). There is good agreement between the LDA procedure using plane-wave or Gaussian-type orbital basis sets.",
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Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics. / Wathelet, Valérie; Champagne, Benoît; Mosley, David H.; André, Jean-Marie; Massidda, Sandro.

Dans: Chemical Physics Letters, Vol 275, Numéro 5-6, 05.09.1997, p. 506-512.

Résultats de recherche: Contribution à un journal/une revueArticle

TY - JOUR

T1 - Vibrational frequencies of diatomic molecules from Car and Parrinello molecular dynamics

AU - Wathelet, Valérie

AU - Champagne, Benoît

AU - Mosley, David H.

AU - André, Jean-Marie

AU - Massidda, Sandro

PY - 1997/9/5

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