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

Access to Document

10.1063/1.1540616

Cite this

@article{3919fc6322d848e197cea4b856bac09b,

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",

month = mar,

day = "1",

doi = "10.1063/1.1540616",

language = "English",

volume = "118",

pages = "3956--3965",

journal = "The journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics Publising LLC",

number = "9",

}

TY - JOUR

T1 - Analytic ab initio determination of the IR intensities in stereoregular polymers

AU - Jacquemin, Denis

AU - André, Jean-Marie

AU - Champagne, Benoît

PY - 2003/3/1

Y1 - 2003/3/1

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=0037342005&partnerID=8YFLogxK

U2 - 10.1063/1.1540616

DO - 10.1063/1.1540616

M3 - Article

AN - SCOPUS:0037342005

SN - 0021-9606

VL - 118

SP - 3956

EP - 3965

JO - The journal of chemical physics

JF - The journal of chemical physics

IS - 9

ER -

Analytic ab initio determination of the IR intensities in stereoregular polymers

Abstract

Access to Document

Other files and links

Fingerprint

Cite this