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Application of the localized representation for studying interaction energies

✍ Scribed by C. Kozmutza; E. Kapuy; E. M. Evleth; J. Pipek; L. Trézl

Publisher
John Wiley and Sons
Year
1996
Tongue
English
Weight
447 KB
Volume
57
Category
Article
ISSN
0020-7608

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✦ Synopsis

It has already been shown that the use of the localized many-body perturbation theory (LMBPT) makes its possible to calculate the interaction energy at the correlated level in a straightfoward way. In this article, we show that the correlated part of the interaction energy, furthermore, can simply be decomposed into dispersion and charge-transfer contributions using the LMBPT scheme. The CH,O + NH, model system was chosen for the above study. 0 1996 John Wiley & Sons, Inc.

tribute significantly to the electrostatic interaction. It is also known that the importance of the chargetransfer contribution depends strongly on the distance between the proton and its acceptor . Charge-transfer contributions to the interaction energy between two H,O molecules have been calculated at the Hartree-Fock (HF) level [21 and it was

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