Analytic ab initio determination of the IR intensities in stereoregular polymers

Résultats de recherche: Contribution à un journal/une revueArticle

Résumé

A fully analytical scheme to compute the IR intensities of stereoregular polymers at ab initio (HF) level was developed. The equations were implemented in a CO code. For the five test systems chosen, the values obtained are in perfect agreement with both numerical derivatives of the polymeric dipole moment and oligomer calculations.

langue originaleAnglais
Pages (de - à)3956-3965
Nombre de pages10
journalThe journal of chemical physics
Volume118
Numéro de publication9
Les DOIs
étatPublié - 1 mars 2003

Empreinte digitale

Dipole moment
Carbon Monoxide
oligomers
Oligomers
Polymers
dipole moments
Derivatives
polymers

Citer ceci

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title = "Analytic ab initio determination of the IR intensities in stereoregular polymers",
abstract = "A fully analytical scheme to compute the IR intensities of stereoregular polymers at ab initio (HF) level was developed. The equations were implemented in a CO code. For the five test systems chosen, the values obtained are in perfect agreement with both numerical derivatives of the polymeric dipole moment and oligomer calculations.",
author = "Denis Jacquemin and Jean-Marie Andr{\'e} and Beno{\^i}t Champagne",
year = "2003",
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Analytic ab initio determination of the IR intensities in stereoregular polymers. / Jacquemin, Denis; André, Jean-Marie; Champagne, Benoît.

Dans: The journal of chemical physics, Vol 118, Numéro 9, 01.03.2003, p. 3956-3965.

Résultats de recherche: Contribution à un journal/une revueArticle

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