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DC Field | Value | Language |
---|---|---|
dc.citation.endPage | 7791 | - |
dc.citation.number | 36 | - |
dc.citation.startPage | 7785 | - |
dc.citation.title | JOURNAL OF PHYSICAL CHEMISTRY A | - |
dc.citation.volume | 123 | - |
dc.contributor.author | Yang, D. ChangMo | - |
dc.contributor.author | Kim, Dong Yeon | - |
dc.contributor.author | Kim, Kwang S. | - |
dc.date.accessioned | 2023-12-21T18:42:08Z | - |
dc.date.available | 2023-12-21T18:42:08Z | - |
dc.date.created | 2019-10-01 | - |
dc.date.issued | 2019-09 | - |
dc.description.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). | - |
dc.identifier.bibliographicCitation | JOURNAL OF PHYSICAL CHEMISTRY A, v.123, no.36, pp.7785 - 7791 | - |
dc.identifier.doi | 10.1021/acs.jpca.9b04072 | - |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.scopusid | 2-s2.0-85072133934 | - |
dc.identifier.uri | https://scholarworks.unist.ac.kr/handle/201301/30369 | - |
dc.identifier.url | https://pubs.acs.org/doi/10.1021/acs.jpca.9b04072 | - |
dc.identifier.wosid | 000486361100013 | - |
dc.language | 영어 | - |
dc.publisher | American Chemical Society | - |
dc.title | Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen-π Interactions | - |
dc.type | Article | - |
dc.description.isOpenAccess | FALSE | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical; Physics, Atomic, Molecular & Chemical | - |
dc.relation.journalResearchArea | Chemistry; Physics | - |
dc.type.docType | Article | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.subject.keywordPlus | GAUSSIAN-BASIS SETS | - |
dc.subject.keywordPlus | CORRELATED MOLECULAR CALCULATIONS | - |
dc.subject.keywordPlus | NONCOVALENT INTERACTIONS | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | GRAPHENE | - |
dc.subject.keywordPlus | RECOGNITION | - |
dc.subject.keywordPlus | ACCURATE | - |
dc.subject.keywordPlus | BENZENE | - |
dc.subject.keywordPlus | SYSTEMS | - |
dc.subject.keywordPlus | THERMOCHEMISTRY | - |
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