On the Many-Body Components of Interaction-Induced Electric Properties: Linear Fluoroacetylene Trimer as a Case Study.

Authors: Skwara, B.; Zawada, A.; Bartkowiak, W.

Source: Computing Letters, Volume 3, Numbers 2-4, 2007 , pp. 175-182(8)

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Abstract:

Results of many-body analysis of interaction-induced linear and non-linear optical properties are discussed. In particular the size of the basis set superposition error in many-body components of interaction-induced electric properties is examined. In order to eliminate the basis set superposition error the site-site function counterpoise method has been incorporated. The linear fluoroacetylene trimer has been chosen as a model system. In addition the results for two types of geometries (fixed and relaxed one) have been compared in order to determine whether the structural changes influence strongly the components of interaction-induced electric properties.

Keywords: INTERACTION-INDUCED PROPERTIES; MOLECULAR (HYPER)POLARIZABILITIES; MANY-BODY COMPONENTS; BASIS SET SUPERPOSITION ERROR; SITE-SITE FUNCTION COUNTERPOISE

Document Type: Research article

Affiliations: 1: Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland

Publication date: 2007-11-01