Analysis of the dipole polarizabilities of polyenes

We present an analysis of ab initio self-consistent-field level linear-response properties in terms of one-electron and inductive effects. The population analysis of the perturbed density is used to discuss mechanisms of response. Polyene oligomers are used as an example.

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Bibliographische Detailangaben
Veröffentlicht in:	The Journal of chemical physics 1992-09, Vol.97 (5), p.3521-3529
Hauptverfasser:	GRANT, A. J, PICKUP, B. T
Format:	Artikel
Sprache:	eng
Schlagworte:	Ab initio calculations Atomic and molecular physics Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations) Electronic structure of atoms, molecules and their ions: theory Exact sciences and technology Physics
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Beschreibung
Zusammenfassung:	We present an analysis of ab initio self-consistent-field level linear-response properties in terms of one-electron and inductive effects. The population analysis of the perturbed density is used to discuss mechanisms of response. Polyene oligomers are used as an example.
ISSN:	0021-9606 1089-7690
DOI:	10.1063/1.462986