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김광수

Kim, Kwang S.
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Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen-π Interactions

Author(s)
Yang, D. ChangMoKim, Dong YeonKim, Kwang S.
Issued Date
2019-09
DOI
10.1021/acs.jpca.9b04072
URI
https://scholarworks.unist.ac.kr/handle/201301/30369
Fulltext
https://pubs.acs.org/doi/10.1021/acs.jpca.9b04072
Citation
JOURNAL OF PHYSICAL CHEMISTRY A, v.123, no.36, pp.7785 - 7791
Abstract
Halogen-π systems are involved with competition between halogen bonding and π-interaction. Using the diffusion quantum Monte Carlo (DMC) method, we compare the interaction of benzene with diatomic halogens (X2: Cl2/Br2) with the typical hydrogen bonding in the water dimer, taking into account explicit correlations of up to three bodies. The benzene-Cl2/Br2 binding energies (13.07 ± 0.42/16.62 ± 0.02 kJ/mol) attributed to both halogen bonding and dispersion are smaller than but comparable to the typical hydrogen bonding in the water dimer binding energy (20.88 ± 0.27 kJ/mol). All of the above values are in good agreement with those from the coupled-cluster with single, double, and noniterative triple excitations (CCSD(T)) results at the complete basis set limit (benzene-Cl2/Br2: 12.78/16.17 kJ/mol; water dimer: 21.0 kJ/mol).
Publisher
American Chemical Society
ISSN
1089-5639
Keyword
GAUSSIAN-BASIS SETSCORRELATED MOLECULAR CALCULATIONSNONCOVALENT INTERACTIONSAB-INITIOGRAPHENERECOGNITIONACCURATEBENZENESYSTEMSTHERMOCHEMISTRY

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