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

Unit of theoretical and structural physico-chemistry

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

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.

Original language	English
Pages (from-to)	3956-3965
Number of pages	10
Journal	The Journal of chemical physics
Volume	118
Issue number	9
DOIs	https://doi.org/10.1063/1.1540616
Publication status	Published - 1 Mar 2003

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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.",

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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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