DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Hyoseok | ko |
dc.contributor.author | Park, Young Choon | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2014-08-29T02:03:59Z | - |
dc.date.available | 2014-08-29T02:03:59Z | - |
dc.date.created | 2014-05-13 | - |
dc.date.created | 2014-05-13 | - |
dc.date.issued | 2014-03 | - |
dc.identifier.citation | BULLETIN OF THE KOREAN CHEMICAL SOCIETY, v.35, no.3, pp.775 - 782 | - |
dc.identifier.issn | 0253-2964 | - |
dc.identifier.uri | http://hdl.handle.net/10203/188949 | - |
dc.description.abstract | The importance of including spin-orbit interactions, for the correct description of structures and vibrational frequencies of haloiodomethanes is demonstrated by density functional theory. calculations with spin-orbit relativistic effective core potentials (SO-DFT). The vibrational frequencies and the molecular geometries obtained by SO-DFT calculations do not match with the experimental results as well as for other cations without significant relativistic effects. In this sense, the present data can be considered as a guideline in the development of the relativistic quantum chemical methods. The influence of spin-orbit effects on the bending frequency of the cation could well be recognized by comparing the experimental and calculated results for CH2BrI and CH2ClI cations. Spin-orbit effects on the geometries and vibrational frequencies of CH2XI (X=F, Cl, Br, and I) neutral are negligible except that C-I bond lengths of haloiodomethane neutral is slightly increased by the inclusion of spin-orbit effects. The (2)A' and (2)A '' states were found in the cations of haloiodomethanes and mix due to the spin-orbit interactions and generate two E-2(1/2) fine-structure states. The geometries of CH2XI+ (X=F and Cl) from SO-DFT calculations are roughly in the middle of two cation geometries from DFT calculations since two cation states of CH2XI (X=F and Cl) from DFT calculations are energetically close enough to mix two cation states. The geometries of CH2XI+ (X=Br and I) from SO-DFT calculations are close to that of the most stable cation from DFT calculations since two cation states of CH2XI (X=Br and I) from DFT calculations are energetically well separated near the fine-structure state minimum. | - |
dc.language | English | - |
dc.publisher | KOREAN CHEMICAL SOC | - |
dc.subject | DENSITY-FUNCTIONAL THEORY | - |
dc.subject | EFFECTIVE CORE POTENTIALS | - |
dc.subject | THRESHOLD-IONIZATION SPECTROSCOPY | - |
dc.subject | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject | TIME PHOTODISSOCIATION DYNAMICS | - |
dc.subject | MARINE BOUNDARY-LAYER | - |
dc.subject | AB-INITIO | - |
dc.subject | CHLOROIODOMETHANE CATION | - |
dc.subject | CORRELATION-ENERGY | - |
dc.subject | IODINE | - |
dc.title | Spin-orbit Effects on the Structure of Haloiodomethane Cations CH2XI+ (X=F, Cl, Br, and I) | - |
dc.type | Article | - |
dc.identifier.wosid | 000333500200021 | - |
dc.identifier.scopusid | 2-s2.0-84896508349 | - |
dc.type.rims | ART | - |
dc.citation.volume | 35 | - |
dc.citation.issue | 3 | - |
dc.citation.beginningpage | 775 | - |
dc.citation.endingpage | 782 | - |
dc.citation.publicationname | BULLETIN OF THE KOREAN CHEMICAL SOCIETY | - |
dc.identifier.doi | 10.5012/bkcs.2014.35.3.775 | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.description.isOpenAccess | Y | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordAuthor | Haloiodomethane | - |
dc.subject.keywordAuthor | Haloiodomethane cation | - |
dc.subject.keywordAuthor | Spin-orbit effect | - |
dc.subject.keywordAuthor | Density functional theory | - |
dc.subject.keywordPlus | ANALYZED THRESHOLD IONIZATION | - |
dc.subject.keywordPlus | DENSITY-FUNCTIONAL THEORY | - |
dc.subject.keywordPlus | EFFECTIVE CORE POTENTIALS | - |
dc.subject.keywordPlus | RELATIVISTIC EFFECTIVE POTENTIALS | - |
dc.subject.keywordPlus | TIME PHOTODISSOCIATION DYNAMICS | - |
dc.subject.keywordPlus | MARINE BOUNDARY-LAYER | - |
dc.subject.keywordPlus | AB-INITIO | - |
dc.subject.keywordPlus | CHLOROIODOMETHANE CATION | - |
dc.subject.keywordPlus | CORRELATION-ENERGY | - |
dc.subject.keywordPlus | SPECTROSCOPY | - |
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