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Computational Aspects of Interaction Hyperpolarizability Calculations. A Study on H2···H2, Ne···HF, Ne···FH, He···He, Ne···Ne, Ar···Ar, and Kr···Kr

We report an extensive investigation of the interaction hyperpolarizability of a number of model systems:  the hydrogen molecule dimer, the interaction of hydrogen fluoride with a neon atom, and the rare gas diatoms He2, Ne2, Ar2, and Kr2. Our approach relies on finite-field many-body perturbation t...

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Bibliographic Details
Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2000-05, Vol.104 (20), p.4772-4779
Main Author: Maroulis, George
Format: Article
Language:English
Online Access:Get full text
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Summary:We report an extensive investigation of the interaction hyperpolarizability of a number of model systems:  the hydrogen molecule dimer, the interaction of hydrogen fluoride with a neon atom, and the rare gas diatoms He2, Ne2, Ar2, and Kr2. Our approach relies on finite-field many-body perturbation theory and coupled cluster calculations. The exploration of the various aspects of interaction hyperpolarizability calculations has brought forth the necessity for well-defined computational strategies that can lead to reliable theoretical predictions for such quantities.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp9941615