Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study

Beilstein Journal of Organic Chemistry
Ahmet AltunGiovanni Bistoni

Abstract

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 decays exponentially with the intermolecular distance. This info...Continue Reading

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Citations

Jul 1, 2020·Physical Chemistry Chemical Physics : PCCP·Prasanta Bandyopadhyay, Md Motin Seikh
Jun 15, 2020·The Journal of Chemical Physics·Frank NeeseChristoph Riplinger
Dec 30, 2020·Proceedings of the National Academy of Sciences of the United States of America·Qingyun WanChi-Ming Che
Nov 7, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Charlotte ZimmermannMartin A Suhm
Aug 14, 2021·Current Opinion in Structural Biology·Vyshnavi VennelakantiHeather J Kulik
Jan 11, 2019·Journal of the American Chemical Society·Frank NeeseShengfa Ye
Sep 10, 2021·Chembiochem : a European Journal of Chemical Biology·Niko S W JonassonLena J Daumann
Oct 10, 2021·Journal of Computational Chemistry·Zhen TangPeifeng Su
Nov 4, 2021·The Journal of Physical Chemistry. a·Ahmet AltunGiovanni Bistoni
Jan 14, 2022·The Journal of Physical Chemistry. a·Soumya Ganguly Neogi, Md Mehboob Alam

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Methods Mentioned

BETA
intermolecular exchange

Software Mentioned

ALMO
SAPT
- EDA
ORCA
DLPNO
DFT
MOLPRO
LED

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