Relativistic electronic structure calculation of selected diatomic and triatomic molecules using effective core potentials유효 중심 포텐셜을 이용한 이원자와 삼원자 분자에 대한 상대론적 전자구조 계산

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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.
Advisors
Lee, Yoon-Supresearcher이윤섭researcher
Description
한국과학기술원 : 화학과,
Publisher
한국과학기술원
Issue Date
1995
Identifier
98756/325007 / 000933412
Language
eng
Description

학위논문(석사) - 한국과학기술원 : 화학과, 1995.2, [ iv, 46 p. ]

URI
http://hdl.handle.net/10203/32712
Link
http://library.kaist.ac.kr/search/detail/view.do?bibCtrlNo=98756&flag=dissertation
Appears in Collection
CH-Theses_Master(석사논문)
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