Analytic ab initio determination of the IR intensities in stereoregular polymers

Denis Jacquemin; Jean-Marie André; Benoît Champagne

doi:10.1063/1.1540616

Analytic ab initio determination of the IR intensities in stereoregular polymers

Denis Jacquemin, Jean-Marie André, Benoît Champagne

Unite de recherche en chimie physique, theorique et structurale

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

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 originale	Anglais
Pages (de - à)	3956-3965
Nombre de pages	10
journal	The journal of chemical physics
Volume	118
Numéro de publication	9
Les DOIs	https://doi.org/10.1063/1.1540616
Etat de la publication	Publié - 1 mars 2003

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10.1063/1.1540616

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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",

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AB - 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.

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Analytic ab initio determination of the IR intensities in stereoregular polymers

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