DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Lee, Yoon-Sup | - |
dc.contributor.advisor | 이윤섭 | - |
dc.contributor.author | Lee, Hyo-Suk | - |
dc.contributor.author | 이효석 | - |
dc.date.accessioned | 2011-12-13T05:00:33Z | - |
dc.date.available | 2011-12-13T05:00:33Z | - |
dc.date.issued | 1995 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=98756&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/32712 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 화학과, 1995.2, [ iv, 46 p. ] | - |
dc.description.abstract | Kramers`` restricted Hartree-Fock (KRHF) calculations using relativistic effective core potentials have been performed for the ground state configuration of diatomic molecules (PbO, SnO, GeO, PbS, SnS, GeS, $Bi_2$, $Sb_2$, $As_2$) and triatomic molecules ($PoH_2$, $TeH_2$, $SH_2$, $OH-2$). Equilibrium geometries, harmonic frequencies, Mulliken population analysis, molecular spinor energies, and atomic spinor energies are evaluated. Particular attention has been given to an understanding of relativistic effects (especially spin-orbit effects). Molecular spin-orbit corrections appear to be essential to some molecules including heavy atom. Direct inversion in the iterative subspace (DIIS) method has been applied to this program and help the convergency. | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.title | Relativistic electronic structure calculation of selected diatomic and triatomic molecules using effective core potentials | - |
dc.title.alternative | 유효 중심 포텐셜을 이용한 이원자와 삼원자 분자에 대한 상대론적 전자구조 계산 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 98756/325007 | - |
dc.description.department | 한국과학기술원 : 화학과, | - |
dc.identifier.uid | 000933412 | - |
dc.contributor.localauthor | Lee, Yoon-Sup | - |
dc.contributor.localauthor | 이윤섭 | - |
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