Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Valérie Wathelet; Benoît Champagne; David H. Mosley; Éric A. Perpète; Jean-Marie André

Vibrational frequencies of H₂O and CO₂ from Car-Parrinello molecular dynamics

Valérie Wathelet, Benoît Champagne, David H. Mosley, Éric A. Perpète, Jean-Marie André

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

Using plane wave basis functions within the local density approximation, the Car-Parrinello molecular dynamics scheme has been applied to evaluate the vibrational frequencies of the H₂O and CO₂ molecules. This dynamical approach using the plane wave basis set provides estimates of similar quality to standard density functional schemes using gaussian basis sets.

langue originale	Anglais
Pages (de - à)	95-100
Nombre de pages	6
journal	Journal of Molecular Structure: THEOCHEM
Volume	425
Numéro de publication	1-2
Etat de la publication	Publié - 19 févr. 1998

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title = "Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics",

abstract = "Using plane wave basis functions within the local density approximation, the Car-Parrinello molecular dynamics scheme has been applied to evaluate the vibrational frequencies of the H2O and CO2 molecules. This dynamical approach using the plane wave basis set provides estimates of similar quality to standard density functional schemes using gaussian basis sets.",

keywords = "Ab initio, DFT, Molecular dynamics, Plane wave basis function, Vibrational frequencies",

author = "Val{\'e}rie Wathelet and Beno{\^i}t Champagne and Mosley, {David H.} and Perp{\`e}te, {{\'E}ric A.} and Jean-Marie Andr{\'e}",

year = "1998",

month = feb,

day = "19",

language = "English",

volume = "425",

pages = "95--100",

journal = "Journal of Molecular Structure: THEOCHEM",

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T1 - Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

AU - Wathelet, Valérie

AU - Champagne, Benoît

AU - Mosley, David H.

AU - Perpète, Éric A.

AU - André, Jean-Marie

PY - 1998/2/19

Y1 - 1998/2/19

N2 - Using plane wave basis functions within the local density approximation, the Car-Parrinello molecular dynamics scheme has been applied to evaluate the vibrational frequencies of the H2O and CO2 molecules. This dynamical approach using the plane wave basis set provides estimates of similar quality to standard density functional schemes using gaussian basis sets.

AB - Using plane wave basis functions within the local density approximation, the Car-Parrinello molecular dynamics scheme has been applied to evaluate the vibrational frequencies of the H2O and CO2 molecules. This dynamical approach using the plane wave basis set provides estimates of similar quality to standard density functional schemes using gaussian basis sets.

KW - Ab initio

KW - DFT

KW - Molecular dynamics

KW - Plane wave basis function

KW - Vibrational frequencies

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M3 - Article

AN - SCOPUS:0042357453

SN - 0166-1280

VL - 425

SP - 95

EP - 100

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 1-2

ER -

Vibrational frequencies of H2O and CO2 from Car-Parrinello molecular dynamics

Résumé

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Contient cette citation

Vibrational frequencies of H₂O and CO₂ from Car-Parrinello molecular dynamics