DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Lee, Yoon-Sup | - |
dc.contributor.advisor | 이윤섭 | - |
dc.contributor.author | Park, Young-Choon | - |
dc.contributor.author | 박영춘 | - |
dc.date.accessioned | 2011-12-13T04:51:27Z | - |
dc.date.available | 2011-12-13T04:51:27Z | - |
dc.date.issued | 2008 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=302032&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/32097 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 화학과, 2008. 8., [ vi, 57 p. ] | - |
dc.description.abstract | We implemented two-component effective core potential integrals based on ARGOS routine on the DIRAC program. This introduces an alternative way of including spin-orbit effects via valence-only Hamiltionian and extends the horizon of effective core potential calculation. As a test, we calculated the hydrogen halides. Calculations were also carried out at higher levels of theory such as second order MØller-Plesset theory (MP2), coupled-cluster single and double excitations (CCSD), and CCSD with perturbatively triple excitations (CCSD(T)). Comparisions are made with previously obtained values from various different methods and experiments. After establishing the reliability of the methods through test calculations, we extended the calculations to hydrogen bihalide systems to estimate geometries and binding energies | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | ab initio | - |
dc.subject | two-component | - |
dc.subject | effective core potential | - |
dc.subject | spin-orbit | - |
dc.subject | hydrogen halide | - |
dc.subject | 순이론적 방법 | - |
dc.subject | 이성분 | - |
dc.subject | 유효중심 포텐셜 | - |
dc.subject | 스핀-오비트 | - |
dc.subject | 할로겐화 수소 | - |
dc.subject | ab initio | - |
dc.subject | two-component | - |
dc.subject | effective core potential | - |
dc.subject | spin-orbit | - |
dc.subject | hydrogen halide | - |
dc.subject | 순이론적 방법 | - |
dc.subject | 이성분 | - |
dc.subject | 유효중심 포텐셜 | - |
dc.subject | 스핀-오비트 | - |
dc.subject | 할로겐화 수소 | - |
dc.title | Extension and application of calculation method utilizing relativistic effective core potentials | - |
dc.title.alternative | 상대론적 유효 중심 포텐셜을 이용한 계산법의 확장과 응용 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 302032/325007 | - |
dc.description.department | 한국과학기술원 : 화학과, | - |
dc.identifier.uid | 020063195 | - |
dc.contributor.localauthor | Lee, Yoon-Sup | - |
dc.contributor.localauthor | 이윤섭 | - |
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