DC Field | Value | Language |
---|---|---|
dc.contributor.author | Karthikeyan, S | - |
dc.contributor.author | Lee, HM | - |
dc.contributor.author | Kim, KS | - |
dc.date.accessioned | 2016-04-01T02:43:30Z | - |
dc.date.available | 2016-04-01T02:43:30Z | - |
dc.date.created | 2010-11-23 | - |
dc.date.issued | 2010-10 | - |
dc.identifier.issn | 1549-9618 | - |
dc.identifier.other | 2010-OAK-0000021869 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/25655 | - |
dc.description.abstract | There are no clear conclusions over the structures of the acetylene clusters. In this regard, we have carried out high-level calculations for acetylene clusters (C2H2)(2-5) using dispersion-corrected density functional theory (DFT-D), Moller-Plesset second-order perturbation theory (MP2); and coupled-cluster theory with single, double, and perturbative triple excitations [CCSD(T)] at the complete basis set limit. The lowest energy structure of the acetylene dimer has a T-shaped structure of C-2v symmetry, but it is nearly isoenergetic to the displaced stacked structure of C-2h symmetry. We find that the structure shows the quantum statistical distribution for configurations between the T-shaped and displaced stacked structures for which the average angle (vertical bar(0) over tilde vertical bar) between two acetylene molecules would be 53-78 degrees, close to the T-shaped structure. The trimer has a triangular structure of C-3h symmetry. The tetramer has two lowest energy isomers of S-4 and C-2h symmetry in zero-point energy (ZPE) uncorrected energy (Delta E-e) but one lowest energy isomer of C-2v symmetry in ZPE-corrected energy (Delta E-0). For the pentamer, the global minimum structure is C-1 symmetry with eight sets of T-type pi-H interactions and a set of pi-pi interactions. Our high-level ab initio calculations are consistent with available experimental data. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | AMER CHEMICAL SOC | - |
dc.relation.isPartOf | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.subject | PI-PI INTERACTIONS | - |
dc.subject | POTENTIAL-ENERGY SURFACE | - |
dc.subject | MECHANICAL PROBABILISTIC STRUCTURE | - |
dc.subject | AB-INITIO CALCULATIONS | - |
dc.subject | EDGE-TO-FACE | - |
dc.subject | BENZENE DIMER | - |
dc.subject | VIBRATIONAL FREQUENCIES | - |
dc.subject | BASIS-SET | - |
dc.subject | INTERMOLECULAR INTERACTIONS | - |
dc.subject | AROMATIC INTERACTIONS | - |
dc.title | Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)(n=2-5) | - |
dc.type | Article | - |
dc.contributor.college | 화학과 | - |
dc.identifier.doi | 10.1021/CT100323F | - |
dc.author.google | Karthikeyan, S | - |
dc.author.google | Lee, HM | - |
dc.author.google | Kim, KS | - |
dc.relation.volume | 6 | - |
dc.relation.issue | 10 | - |
dc.relation.startpage | 3190 | - |
dc.relation.lastpage | 3197 | - |
dc.contributor.id | 10051563 | - |
dc.relation.journal | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCIE | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.6, no.10, pp.3190 - 3197 | - |
dc.identifier.wosid | 000282840600019 | - |
dc.date.tcdate | 2019-02-01 | - |
dc.citation.endPage | 3197 | - |
dc.citation.number | 10 | - |
dc.citation.startPage | 3190 | - |
dc.citation.title | JOURNAL OF CHEMICAL THEORY AND COMPUTATION | - |
dc.citation.volume | 6 | - |
dc.contributor.affiliatedAuthor | Kim, KS | - |
dc.identifier.scopusid | 2-s2.0-77957942390 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 16 | - |
dc.description.scptc | 15 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | PI-PI INTERACTIONS | - |
dc.subject.keywordPlus | POTENTIAL-ENERGY SURFACE | - |
dc.subject.keywordPlus | MECHANICAL PROBABILISTIC STRUCTURE | - |
dc.subject.keywordPlus | AB-INITIO CALCULATIONS | - |
dc.subject.keywordPlus | EDGE-TO-FACE | - |
dc.subject.keywordPlus | BENZENE DIMER | - |
dc.subject.keywordPlus | VIBRATIONAL FREQUENCIES | - |
dc.subject.keywordPlus | BASIS-SET | - |
dc.subject.keywordPlus | INTERMOLECULAR INTERACTIONS | - |
dc.subject.keywordPlus | AROMATIC INTERACTIONS | - |
dc.relation.journalWebOfScienceCategory | Chemistry, Physical | - |
dc.relation.journalWebOfScienceCategory | Physics, Atomic, Molecular & Chemical | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Chemistry | - |
dc.relation.journalResearchArea | Physics | - |
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