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

Altun, A., Neese, F., & Bistoni, G. (2018). Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry, 14, 919-929. doi:10.3762/bjoc.14.79.

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 Creators:
Altun, Ahmet1, 2, Author              
Neese, Frank1, 3, Author              
Bistoni, Giovanni1, 2, Author              
Affiliations:
1Max Planck Institute for Chemical Energy Conversion, Stiftstrasse 34-36, D-45470 Mülheim an der Ruhr, Germany, ou_persistent22              
2Research Group Bistoni, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541703              
3Research Department Neese, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_2541710              

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Free keywords: DLPNO-CCSD(T); London dispersion; hydrogen-bond interaction; interaction energy; local energy decomposition
 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 information is used to rationalize the trend of stability of various conformers of the water and hydrogen fluoride dimers.

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Language(s): eng - English
 Dates: 2018-01-192018-04-062018-04-25
 Publication Status: Published online
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.3762/bjoc.14.79
 Degree: -

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Title: Beilstein Journal of Organic Chemistry
Source Genre: Journal
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Publ. Info: Frankfurt, Germany : Beilstein-Institut
Pages: - Volume / Issue: 14 Sequence Number: - Start / End Page: 919 - 929 Identifier: ISSN: 1860-5397
CoNE: https://pure.mpg.de/cone/journals/resource/1000000000021310