Analytic ab initio determination of the IR intensities in stereoregular polymers

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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 languageEnglish
Pages (from-to)3956-3965
Number of pages10
JournalThe journal of chemical physics
Volume118
Issue number9
DOIs
Publication statusPublished - 1 Mar 2003

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