DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Lee, Yoon-Sup | - |
dc.contributor.advisor | 이윤섭 | - |
dc.contributor.author | Lee, Won-Chai | - |
dc.contributor.author | 이원채 | - |
dc.date.accessioned | 2011-12-13T04:48:06Z | - |
dc.date.available | 2011-12-13T04:48:06Z | - |
dc.date.issued | 2001 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=165618&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/31879 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 화학과, 2001.2, [ v, [30] p. ] | - |
dc.description.abstract | The last of 7p block element, (118), which is recently observed, is predicted to be a noble gas. The electron affinity of (118) and the spectroscopic constants of $(118)_2$ were calculated by the two-component Mφller-Plesset second-order perturbation and coupled-cluster methods with relativistic effective core potentials including spin-orbit operators. To investigate the basis set effects, a number of basis sets were constructed and used. Universal basis sets of Malli et al. were also used. The spin-orbit effects are found to give an electron affinity to (118) by the stabilization of the 8s shell, and to stabilze $(118)_2$ significantly. The calculated results depend strongly on the size of basis sets, and the diffuse functions seem to play an important role. Finally, $(118)_2$ was compared with other rare gas dimers. The spin-orbit splitting of 7p orbitals and the electron affinity are expected to make the bond strong. | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.subject | superheavy element (118) | - |
dc.subject | 초중량원소 (118) | - |
dc.title | Basis set convergence study of the calculations on (118) and $(118)_2$ | - |
dc.title.alternative | 초중량원소 (118)원자와 $(118)_2$분자 계산의 기저함수 수렴성에 대한 연구 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 165618/325007 | - |
dc.description.department | 한국과학기술원 : 화학과, | - |
dc.identifier.uid | 000993405 | - |
dc.contributor.localauthor | Lee, Yoon-Sup | - |
dc.contributor.localauthor | 이윤섭 | - |
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