Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9577913 | Chemical Physics Letters | 2005 | 9 Pages |
Abstract
The results of many-body analysis of the intermolecular interaction energy for the selected subsystems of the molecular crystal of urea are discussed. In particular, a great importance of cooperative effects in both, the interaction energy and linear and non-linear optical properties are considered. The nature of intermolecular interactions in the urea clusters is investigated applying the hybrid variational-perturbational interaction energy decomposition scheme. Molecular polarizabilities and first-order hyperpolarizabilities are estimated by means of a finite-field technique combined with the Hartree-Fock and the second-order Møller-Plesset perturbation theories. The results of our calculations indicate a substantial influence of the many-body effects on the non-linear response of the studied hydrogen-bonded systems.
Related Topics
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Authors
BartÅomiej Skwara, Robert W. Gora, Wojciech Bartkowiak,