### Abstract

The nuclear relaxation and curvature contributions to the static vibrational polarizability of all-trans polyacetylene chains have been calculated at the Hartree-Fock 6-31G level of approximation by using a finite field relaxation procedure. In the curvature contribution are included the zero-point vibrational averaging and anharmonicity corrections to the double harmonic approximation which accounts for the nuclear relaxation term. From our calculations, the curvature contribution to the longitudinal component of the polarizability tensor per CH=CH unit equals 5.7 ± 0.3 au, whereas the corresponding nuclear relaxation and electronic terms amount to 13.1 ± 0.1 and 164 ± 0.1 au, respectively.

Original language | English |
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Pages (from-to) | 301-308 |

Number of pages | 8 |

Journal | Chemical Physics Letters |

Volume | 248 |

Issue number | 5-6 |

Publication status | Published - 19 Jan 1996 |

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### Cite this

*Chemical Physics Letters*,

*248*(5-6), 301-308.

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*Chemical Physics Letters*, vol. 248, no. 5-6, pp. 301-308.

**Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains.** / Champagne, Benoît; Vanderhoeven, Hervé; Perpète, Éric A.; André, Jean-Marie.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Curvature versus nuclear relaxation contributions to the static vibrational polarizability of polyacetylene chains

AU - Champagne, Benoît

AU - Vanderhoeven, Hervé

AU - Perpète, Éric A.

AU - André, Jean-Marie

PY - 1996/1/19

Y1 - 1996/1/19

N2 - The nuclear relaxation and curvature contributions to the static vibrational polarizability of all-trans polyacetylene chains have been calculated at the Hartree-Fock 6-31G level of approximation by using a finite field relaxation procedure. In the curvature contribution are included the zero-point vibrational averaging and anharmonicity corrections to the double harmonic approximation which accounts for the nuclear relaxation term. From our calculations, the curvature contribution to the longitudinal component of the polarizability tensor per CH=CH unit equals 5.7 ± 0.3 au, whereas the corresponding nuclear relaxation and electronic terms amount to 13.1 ± 0.1 and 164 ± 0.1 au, respectively.

AB - The nuclear relaxation and curvature contributions to the static vibrational polarizability of all-trans polyacetylene chains have been calculated at the Hartree-Fock 6-31G level of approximation by using a finite field relaxation procedure. In the curvature contribution are included the zero-point vibrational averaging and anharmonicity corrections to the double harmonic approximation which accounts for the nuclear relaxation term. From our calculations, the curvature contribution to the longitudinal component of the polarizability tensor per CH=CH unit equals 5.7 ± 0.3 au, whereas the corresponding nuclear relaxation and electronic terms amount to 13.1 ± 0.1 and 164 ± 0.1 au, respectively.

UR - http://www.scopus.com/inward/record.url?scp=0030593026&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0030593026

VL - 248

SP - 301

EP - 308

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 5-6

ER -