Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

Benoît Champagne; Éric A. Perpète; Jean-Marie André; Bernard Kirtman

Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

Benoît Champagne, Éric A. Perpète, Jean-Marie André, Bernard Kirtman

Unit of theoretical and structural physico-chemistry

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

Abstract

The RHF/6-31G longitudinal vibrational second hyperpolarizabilities of increasingly longer polyacetylene chains have been computed within the double harmonic approximation. The [α²]^0,0 contribution converges rapidly with chain length to an asymptotic limit 30% larger than its electronic counterpart. The [μβ]^0,0 term converges much more slowly. It is only 4% of the electronic term for C₁₆H₁₈, the longest oligomer considered here, but the ratio is growing rapidly with chain length.

Original language	English
Pages (from-to)	1047-1050
Number of pages	4
Journal	Synthetic Metals
Volume	85
Issue number	1-3
Publication status	Published - 15 Mar 1997

Keywords

Ab initio quantum chemical methods and calculations
Non-linear optical properties
Polyacetylene and derivatives

Cite this

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title = "Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains",

abstract = "The RHF/6-31G longitudinal vibrational second hyperpolarizabilities of increasingly longer polyacetylene chains have been computed within the double harmonic approximation. The [α2]0,0 contribution converges rapidly with chain length to an asymptotic limit 30% larger than its electronic counterpart. The [μβ]0,0 term converges much more slowly. It is only 4% of the electronic term for C16H18, the longest oligomer considered here, but the ratio is growing rapidly with chain length.",

keywords = "Ab initio quantum chemical methods and calculations, Non-linear optical properties, Polyacetylene and derivatives",

author = "Beno{\^i}t Champagne and Perp{\`e}te, {{\'E}ric A.} and Jean-Marie Andr{\'e} and Bernard Kirtman",

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AU - Champagne, Benoît

AU - Perpète, Éric A.

AU - André, Jean-Marie

AU - Kirtman, Bernard

PY - 1997/3/15

Y1 - 1997/3/15

N2 - The RHF/6-31G longitudinal vibrational second hyperpolarizabilities of increasingly longer polyacetylene chains have been computed within the double harmonic approximation. The [α2]0,0 contribution converges rapidly with chain length to an asymptotic limit 30% larger than its electronic counterpart. The [μβ]0,0 term converges much more slowly. It is only 4% of the electronic term for C16H18, the longest oligomer considered here, but the ratio is growing rapidly with chain length.

AB - The RHF/6-31G longitudinal vibrational second hyperpolarizabilities of increasingly longer polyacetylene chains have been computed within the double harmonic approximation. The [α2]0,0 contribution converges rapidly with chain length to an asymptotic limit 30% larger than its electronic counterpart. The [μβ]0,0 term converges much more slowly. It is only 4% of the electronic term for C16H18, the longest oligomer considered here, but the ratio is growing rapidly with chain length.

KW - Ab initio quantum chemical methods and calculations

KW - Non-linear optical properties

KW - Polyacetylene and derivatives

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M3 - Article

AN - SCOPUS:0031071856

SN - 0379-6779

VL - 85

SP - 1047

EP - 1050

JO - Synthetic Metals

JF - Synthetic Metals

IS - 1-3

ER -

Analysis of the vibrational static and dynamic second hyperpolarizabilities of polyacetylene chains

Abstract

Keywords

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