DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Lee, Yoon-Sup | - |
dc.contributor.advisor | 이윤섭 | - |
dc.contributor.author | Park, Bo-Hyun | - |
dc.contributor.author | 박보현 | - |
dc.date.accessioned | 2011-12-13T04:59:21Z | - |
dc.date.available | 2011-12-13T04:59:21Z | - |
dc.date.issued | 1993 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=68362&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/32632 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 화학과, 1993.2, [ iii, 36 p.] | - |
dc.description.abstract | The two-component unrestricted Hartree-Fock method using relativistic effective core potentials (RECP) with spin-orbit operators is extended to include electron correlations by second-order Moller-Plesset perturbation theory(MP2). The present method simultaneously treats electron correlation and all the relativistic effects in RECP including spin-orbit effects. It is possible to estimate differential correlation effects on molecular properties due to the relativistic and/or the spin-orbit interactions at the MP2 level using the present method. Test calculations have been performed for HX and $CH_3X$ (X=Br,I) molecules. Spin-orbit and electron correlation effects affect to dissociation energies and bond lengths of the tested molecules. Espectially, two effects have opposite contributions to dissociation energies. | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.title | Second-order unrestricted öller-plesset perturbation theory calculations for polyatomic molecules using ab initio relativistic effective core potentials with spin-orbit operators | - |
dc.title.alternative | 스핀-궤도 상호작용이 포함된 유효포텐셜을 이용한 비제한 2차 다체 삽동론적 전자구조 계산법 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 68362/325007 | - |
dc.description.department | 한국과학기술원 : 화학과, | - |
dc.identifier.uid | 000911237 | - |
dc.contributor.localauthor | Lee, Yoon-Sup | - |
dc.contributor.localauthor | 이윤섭 | - |
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