DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lee, JE | - |
dc.contributor.author | Choi, W | - |
dc.contributor.author | Odde, S | - |
dc.contributor.author | Mhin, BJ | - |
dc.contributor.author | Balasubramanian, K | - |
dc.date.accessioned | 2016-04-01T02:08:16Z | - |
dc.date.available | 2016-04-01T02:08:16Z | - |
dc.date.created | 2009-02-28 | - |
dc.date.issued | 2005-07-10 | - |
dc.identifier.issn | 0009-2614 | - |
dc.identifier.other | 2005-OAK-0000005243 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/24502 | - |
dc.description.abstract | The photochemical fate of polychlorinated dibenzo-p-dioxins, ubiquitous environmental pollutants, could be highly influenced by electron-donors such as triethylamine. Therefore, it is essential to have electron affinities of these species. We have performed density functional calculations for neutral and anion of dibenzo-p-dioxin (DD) to obtain the adiabatic electron affinity. We find that the order of D-2 and D-2h structures varies with the level of theory. The D-2h neutral DD undergoes inversion distortion into less symmetric D-2 anion upon electron attachment due to C-O-C bond cleavage. (c) 2005 Elsevier B.V. All rights reserved. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.relation.isPartOf | CHEMICAL PHYSICS LETTERS | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | DFT CALCULATION | - |
dc.subject | PATTERN | - |
dc.title | Electron affinity and inversion distortion of dibenzo-p-dioxin | - |
dc.type | Article | - |
dc.contributor.college | 환경공학부 | - |
dc.identifier.doi | 10.1016/J.CPLETT.2005.05.018 | - |
dc.author.google | Lee, JE | - |
dc.author.google | Choi, W | - |
dc.author.google | Odde, S | - |
dc.author.google | Mhin, BJ | - |
dc.author.google | Balasubramanian, K | - |
dc.relation.volume | 410 | - |
dc.relation.issue | 39816 | - |
dc.relation.startpage | 142 | - |
dc.relation.lastpage | 146 | - |
dc.contributor.id | 10105056 | - |
dc.relation.journal | CHEMICAL PHYSICS LETTERS | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCIE | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | CHEMICAL PHYSICS LETTERS, v.410, no.39816, pp.142 - 146 | - |
dc.identifier.wosid | 000230330600028 | - |
dc.date.tcdate | 2019-02-01 | - |
dc.citation.endPage | 146 | - |
dc.citation.number | 39816 | - |
dc.citation.startPage | 142 | - |
dc.citation.title | CHEMICAL PHYSICS LETTERS | - |
dc.citation.volume | 410 | - |
dc.contributor.affiliatedAuthor | Choi, W | - |
dc.identifier.scopusid | 2-s2.0-20444435137 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 3 | - |
dc.description.scptc | 3 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | DFT CALCULATION | - |
dc.subject.keywordPlus | PATTERN | - |
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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