Ab Initio Study of the Interaction Hyperpolarizabilities of H-Bond Dimers between Two π-Systems

Autor:	Chia-Chung Sun, Zhi-Ru Li, Rujiao Li, Di Wu, Bing-Qiang Wang, Xi-Yun Hao
Rok vydání:	2004
Předmět:	Dipole Crystallography Electronic correlation Polarizability Hydrogen bond Chemistry Computational chemistry Moment (physics) Ab initio Electric properties Physical and Theoretical Chemistry Anisotropy
Zdroj:	The Journal of Physical Chemistry A. 108:2464-2468
ISSN:	1520-5215 1089-5639
DOI:	10.1021/jp035635+
Popis:	The effects of intermolecular interaction on dipole moment (μ), the mean (α) and anisotropy (Δα) of the polarizability, and the first and second hyperpolarizabilities (β and γ, respectively) for four hydrogen bond dimers between two π-systems (HCN···HCN, HNC···HCN, HCN···HNC, and HNC···HNC) have been calculated in the finite-field approach. The properties were calculated at the MP4/d-aug-cc-pVTZ level. Intermolecular interaction significantly increases the first hyperpolarizabilities of four dimers between two π-systems (177% for HCN···HCN, 47.9% for HNC···HCN, 65.3% for HCN···HNC, and 37.9% for HNC···HNC). Intermolecular interaction effects of the second hyperpolarizabilities are 3.0% for HCN···HCN, −3.1% for HNC···HCN, 5.4% for HCN···HNC, and −2.1% for HNC···HNC. For the four dimers, electron correlation effects are important to the total and interaction electric properties.
Databáze:	OpenAIRE
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