DC Field | Value | Language |
---|---|---|
dc.contributor.author | Kim, Joonghan | ko |
dc.contributor.author | Park, Eunji | ko |
dc.contributor.author | Park, Jeongmin | ko |
dc.contributor.author | Kim, Jungyoon | ko |
dc.contributor.author | Yoon, Kihwan | ko |
dc.contributor.author | Oh, Dakyeung | ko |
dc.contributor.author | Lee, Junho | ko |
dc.contributor.author | Kim, Tae Wu | ko |
dc.contributor.author | Kim, Tae Kyu | ko |
dc.date.accessioned | 2024-03-05T05:00:11Z | - |
dc.date.available | 2024-03-05T05:00:11Z | - |
dc.date.created | 2024-02-28 | - |
dc.date.issued | 2023-04 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.158, no.15 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/318398 | - |
dc.description.abstract | Discovery of a new oxidation state for an element expands its chemistry. A high oxidation state, such as +7, is rare for sp-block elements except for halogens. In this study, we determined that Te can attain a +7 oxidation state through the existence of a distorted octahedron (DOH) structure of TeCl6+ based on coupled cluster singles and doubles with perturbative triples calculations. We propose a new type of isomerization that resembles pseudorotation. The octahedron structure of TeF6+ bearing one elongated axial bond isomerizes to a DOH via an associated pseudorotation. | - |
dc.language | English | - |
dc.publisher | AIP Publishing | - |
dc.title | High level ab initio and density functional study of TeF6+ and TeCl6+: Attainability of+7 oxidation state for tellurium | - |
dc.type | Article | - |
dc.identifier.wosid | 001010650400008 | - |
dc.identifier.scopusid | 2-s2.0-85153684735 | - |
dc.type.rims | ART | - |
dc.citation.volume | 158 | - |
dc.citation.issue | 15 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/5.0145599 | - |
dc.contributor.localauthor | Kim, Tae Kyu | - |
dc.contributor.nonIdAuthor | Kim, Joonghan | - |
dc.contributor.nonIdAuthor | Park, Eunji | - |
dc.contributor.nonIdAuthor | Park, Jeongmin | - |
dc.contributor.nonIdAuthor | Kim, Jungyoon | - |
dc.contributor.nonIdAuthor | Yoon, Kihwan | - |
dc.contributor.nonIdAuthor | Oh, Dakyeung | - |
dc.contributor.nonIdAuthor | Lee, Junho | - |
dc.contributor.nonIdAuthor | Kim, Tae Wu | - |
dc.description.isOpenAccess | N | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | MOLECULAR-DYNAMICS | - |
dc.subject.keywordPlus | TRIPLE EXCITATIONS | - |
dc.subject.keywordPlus | GAUSSIAN-ORBITALS | - |
dc.subject.keywordPlus | EXCITED-STATES | - |
dc.subject.keywordPlus | MATRIX | - |
dc.subject.keywordPlus | APPROXIMATION | - |
dc.subject.keywordPlus | CHEMISTRY | - |
dc.subject.keywordPlus | ENERGIES | - |
dc.subject.keywordPlus | MERCURY | - |
dc.subject.keywordPlus | ANIONS | - |
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