DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Lee, Yoon-Sup | - |
dc.contributor.advisor | 이윤섭 | - |
dc.contributor.author | Choi, Yoon-Jeong | - |
dc.contributor.author | 최윤정 | - |
dc.date.accessioned | 2011-12-13T04:47:50Z | - |
dc.date.available | 2011-12-13T04:47:50Z | - |
dc.date.issued | 2000 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=158677&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/31862 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 화학과, 2000.2, [ v, 30 p. ] | - |
dc.description.abstract | The ground state of TlH and (113)H are calculated by configuration interaction(CI) calculations using relativistic effective core potentials with one-electron spin-orbit operators. The employed CI methods are Kramers`` restricted CI (KRCI) and spin-orbit CI (SOCI). The KRCI method can include the spin-orbit effects even from the formation of the orbital space through the use of the two-component molecular spinors obtained by the Kramers`` restricted Hartree-Fock (KRHF) method, whereas the conventional scheme, SOCI, for the spin-orbit effects adds spin-orbit term only at the CI level. For systems with heavy atoms, orbital relaxation effects due to the spin-orbit interaction are expected to become sizable, which could make the SOCI method suffer from slow convergence. Spin-orbit effects on bond lengths and energies using single- and multi-reference CI calculations at the SOCI level of theory are evaluated and compared with KRCI results. The spin-orbit effect on energies was converged for both TlH and (113)H, however on bond lengths was not converged for the seventh-row (113)H in our calculations. It required large scale MRSD-SOCI calculation to recover large orbital relaxation effects due to spin-orbit interaction at SOCI scheme. | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | Effective core potential | - |
dc.subject | Configuration interaction | - |
dc.subject | Spin-orbit effect | - |
dc.subject | Superheavy element | - |
dc.subject | Relativistic effect | - |
dc.subject | 상대론적 효과 | - |
dc.subject | 유효중심포텐셜 | - |
dc.subject | 전자 배치 상호작용 | - |
dc.subject | 스핀-궤도 효과 | - |
dc.subject | 초중량원소 | - |
dc.title | On the convergence of spin-orbit configuration interaction calculations for TlH and (113)H | - |
dc.title.alternative | 탈륨 수소화물 과 (113) 수소화물 분자에 대한 스핀-궤도 전자 배치 상호작용 계산의 수렴성에 대하여 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 158677/325007 | - |
dc.description.department | 한국과학기술원 : 화학과, | - |
dc.identifier.uid | 000983606 | - |
dc.contributor.localauthor | Lee, Yoon-Sup | - |
dc.contributor.localauthor | 이윤섭 | - |
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