Second-order unrestricted öller-plesset perturbation theory calculations for polyatomic molecules using ab initio relativistic effective core potentials with spin-orbit operators = 스핀-궤도 상호작용이 포함된 유효포텐셜을 이용한 비제한 2차 다체 삽동론적 전자구조 계산법

The two-component unrestricted Hartree-Fock method using relativistic effective core potentials (RECP) with spin-orbit operators is extended to include electron correlations by second-order Moller-Plesset perturbation theory(MP2). The present method simultaneously treats electron correlation and all the relativistic effects in RECP including spin-orbit effects. It is possible to estimate differential correlation effects on molecular properties due to the relativistic and/or the spin-orbit interactions at the MP2 level using the present method. Test calculations have been performed for HX and $CH_3X$ (X=Br,I) molecules. Spin-orbit and electron correlation effects affect to dissociation energies and bond lengths of the tested molecules. Espectially, two effects have opposite contributions to dissociation energies.
Advisors
Lee, Yoon-Supresearcher이윤섭researcher
Publisher
한국과학기술원
Issue Date
1993
Identifier
68362/325007 / 000911237
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 1993.2, [ iii, 36 p.]

URI
http://hdl.handle.net/10203/32632
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=68362&flag=t
Appears in Collection
CH-Theses_Master(석사논문)
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