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Local Energy Decomposition Analysis of Hydrogen-bonded Dimers Within a Domain-based Pair Natural Orbital Coupled Cluster Study by Ahmet Altun; Frank Neese; Giovanni Bistoni is a Chemistry article available to read on EtoBox.

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The local energy decomposition (LED) analysis allows for a decomposition of the accurate domain-based local pair natural orbital CCSD(T) [DLPNO-CCSD(T)] energy into physically meaningful contributions including geometric and electronic preparation, electrostatic interaction, interfragment exchange, dynamic charge polarization, and London dispersion terms. Herein, this technique is employed in the study of hydrogen-bonding interactions in a series of conformers of water and hydrogen fluoride dimers. Initially, DLPNO-CCSD(T) dissociation energies for the most stable conformers are computed and compared with available experimental data. Afterwards, the decay of the LED terms with the intermolecular distance (__r__) is discussed and results are compared with the ones obtained from the popular symmetry adapted perturbation theory (SAPT). It is found that, as expected, electrostatic contributions slowly decay for increasing __r__ and dominate the interaction energies in the long range. London dispersion contributions decay as expected, as __r__^−6^. They significantly affect the depths of the potential wells. The interfragment exchange provides a further stabilizing contribution that dec

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Author

Ahmet Altun; Frank Neese; Giovanni Bistoni

Publisher

Beilstein Institut

Published

2018

Language

EN

Field

Chemistry (Physical Sciences)