DC Field | Value | Language |
---|---|---|
dc.contributor.author | Lim, Ivan S. | ko |
dc.contributor.author | Lee, Yoon Sup | ko |
dc.date.accessioned | 2009-01-07T02:10:50Z | - |
dc.date.available | 2009-01-07T02:10:50Z | - |
dc.date.created | 2012-02-06 | - |
dc.date.created | 2012-02-06 | - |
dc.date.issued | 2007-03 | - |
dc.identifier.citation | JOURNAL OF CHEMICAL PHYSICS, v.126, no.10 | - |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10203/8230 | - |
dc.description.abstract | Highly precise ground state geometries, harmonic vibrational frequencies and force constants of alkaline-earth dihydrides from CaH2 to RaH2 are obtained using relativistic small-core energy-consistent effective core potentials at the coupled-cluster level. The results are compared with all-electron as well as density functional calculations. All-electron results, in particular, clearly show the importance of relativistic effects in the properties considered in this paper. The monotonic trends in the geometries are explained in terms of second-order perturbation theory. Trends in the force constants are monotonic except for the bending mode where an anomaly occurs from BaH2 to RaH2. It is rationalized in terms of reduced s-d hybridization due to relativity, which is shown to be an energy effect attributed to the stabilization of the s orbital. The pseudopotentials show an excellent performance in comparison with all-electron methods and are therefore successfully transferred to molecular cases. The density functional methods, however, suffer from functional dependencies with B3LYP performing the best in this case. | - |
dc.description.sponsorship | This work was supported by the Korea Research Foundation Grant funded by the Korean government MOEHRD KRF-2006-312-C00191 in which computational resources were provided by the supercomputing center of the Korea Institute of Science Technology Information KISTI and by a grant 06K1401-01010 from the Center for Nanoscale Mechatronics and Manufacturing, one of the 21st Century Frontier Research Programs, which are supported by the Ministry of Science and Technology, Korea. | en |
dc.language | English | - |
dc.language.iso | en_US | en |
dc.publisher | Amer Inst Physics | - |
dc.subject | MX2 M | - |
dc.subject | DIHALIDES | - |
dc.subject | CA | - |
dc.subject | SR | - |
dc.subject | BA | - |
dc.subject | GEOMETRY | - |
dc.subject | MODEL | - |
dc.subject | BENT | - |
dc.subject | MG | - |
dc.subject | BR | - |
dc.title | Theoretical investigation of the alkaline-earth dihydrides from relativistic all-electron, pseudopotential, and density-functional study | - |
dc.type | Article | - |
dc.identifier.wosid | 000244895600016 | - |
dc.identifier.scopusid | 2-s2.0-33947407295 | - |
dc.type.rims | ART | - |
dc.citation.volume | 126 | - |
dc.citation.issue | 10 | - |
dc.citation.publicationname | JOURNAL OF CHEMICAL PHYSICS | - |
dc.identifier.doi | 10.1063/1.2437213 | - |
dc.contributor.localauthor | Lee, Yoon Sup | - |
dc.contributor.nonIdAuthor | Lim, Ivan S. | - |
dc.type.journalArticle | Article | - |
dc.subject.keywordPlus | MX2 M | - |
dc.subject.keywordPlus | DIHALIDES | - |
dc.subject.keywordPlus | CA | - |
dc.subject.keywordPlus | SR | - |
dc.subject.keywordPlus | BA | - |
dc.subject.keywordPlus | GEOMETRY | - |
dc.subject.keywordPlus | MODEL | - |
dc.subject.keywordPlus | BENT | - |
dc.subject.keywordPlus | MG | - |
dc.subject.keywordPlus | BR | - |
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