Effective molecular polarizabilities and hyperpolarizabilities in all-trans hexatriene clusters

Research output: Contribution to journalArticle

Abstract

Molecular aggregation effects on the static and dynamic electronic polarizability and hyperpolarizability are estimated within the time-dependent Hartree-Fock scheme by using a decomposition procedure over the atomic orbitals. For each molecule, the total property value consists in an algebraic sum of two contributions: an intrinsic part coming only from the atomic orbitals belonging to the molecule and a mixed contribution coming from the crossed terms associated with atomic orbitals describing the target molecule and its neighbors. All-trans hexatriene molecular clusters are examined to illustrate this decomposition scheme and to analyze the electronic cooperative behavior of the building units.

Original languageEnglish
Pages (from-to)197-203
Number of pages7
JournalChemical Physics Letters
Volume370
Issue number1-2
DOIs
Publication statusPublished - 7 Mar 2003

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orbitals
Molecules
Decomposition
decomposition
molecules
molecular clusters
electronics
Agglomeration

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abstract = "Molecular aggregation effects on the static and dynamic electronic polarizability and hyperpolarizability are estimated within the time-dependent Hartree-Fock scheme by using a decomposition procedure over the atomic orbitals. For each molecule, the total property value consists in an algebraic sum of two contributions: an intrinsic part coming only from the atomic orbitals belonging to the molecule and a mixed contribution coming from the crossed terms associated with atomic orbitals describing the target molecule and its neighbors. All-trans hexatriene molecular clusters are examined to illustrate this decomposition scheme and to analyze the electronic cooperative behavior of the building units.",
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Effective molecular polarizabilities and hyperpolarizabilities in all-trans hexatriene clusters. / Botek, Edith; Champagne, Benoît.

In: Chemical Physics Letters, Vol. 370, No. 1-2, 07.03.2003, p. 197-203.

Research output: Contribution to journalArticle

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