DC Field | Value | Language |
---|---|---|
dc.contributor.advisor | Jhon, Mu-Shik | - |
dc.contributor.advisor | 전무식 | - |
dc.contributor.author | Kim, Jin-Seog | - |
dc.contributor.author | 김진석 | - |
dc.date.accessioned | 2011-12-13T04:55:09Z | - |
dc.date.available | 2011-12-13T04:55:09Z | - |
dc.date.issued | 1983 | - |
dc.identifier.uri | http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=63596&flag=dissertation | - |
dc.identifier.uri | http://hdl.handle.net/10203/32346 | - |
dc.description | 학위논문(석사) - 한국과학기술원 : 화학과, 1983.2, [ iv, 37 p. ] | - |
dc.description.abstract | The Coulomb lattice sums are involved in the molecular orbital calculation to give informations for solid systems. By applying the Coulomb lattice sums in the pseudo-lattice method, we easily obtained the hydrogen bond energies and charges for solid structure. In one-dimensional linear and zig-zag HF chains, this approach gives results that considerations of interaction up to second neighbours for zig-zag chain and third neighbours for linear chain are sufficient to obtain informations for infinite chains. This approach is also adapted for three-dimensional HF crystal. Hydrogen bond energy of the nonpolar structure is more stable about 2.05 kcal/mole than that of the polar structure. Stabilization energy by overlap integrals of non-hydrogen bonded neighbours is about 3.5% of hydrogen bond energy for HF crystal. | eng |
dc.language | eng | - |
dc.publisher | 한국과학기술원 | - |
dc.title | Molecular orbital calculation for solid HF according to the pseudo-lattice method | - |
dc.title.alternative | Pseudo-lattice 방법에 의한 고체 HF 의 분자궤도론적 계산 | - |
dc.type | Thesis(Master) | - |
dc.identifier.CNRN | 63596/325007 | - |
dc.description.department | 한국과학기술원 : 화학과, | - |
dc.identifier.uid | 000811066 | - |
dc.contributor.localauthor | Jhon, Mu-Shik | - |
dc.contributor.localauthor | 전무식 | - |
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