✦ LIBER ✦

Many-body interactions and the electric response of hydrogen-bonded molecular chains

✍ Scribed by A. Zawada; W. Bartkowiak

Publisher: Elsevier
Year: 2011
Tongue: English
Weight: 769 KB
Volume: 967
Category: Article
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2011.04.002

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✦ Synopsis

Quantitative analysis of the impact of intermolecular interactions on the nonlinear electric response of hydrogen-bonded molecular chains has been performed. In particular, the theoretical description of cooperative effects (nonadditivity) based on the many-body calculations is provided. Nonlinear optical response of H-bonded chains (linear and zigzag HFÁ Á Á(HF) n , linear H 2 COÁ Á Á(H 2 CO) n and H 3 NÁ Á Á(HF) n , where n = 1-4) has also been studied. Values of the static electric dipole moment, polarizability and first-order hyperpolarizability have been calculated and analyzed at the MP2 level of theory using Dunning's correlation-consistent basis set. The site-site function counterpoise (SSFC) method has been applied in order to avoid basis set superposition error (BSSE). Particularly interesting observations have been drawn in the case of first-order hyperpolarizability.

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