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Electric static dipole polarizabilities and ionization potentials of atoms and molecules

등록일
2005년 9월 5일 16시 00분 17초
접수번호
1034
발표코드
토22B3구 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
토 09시 : 30분
발표형식
구두발표
발표분야
물리화학
저자 및
공동저자
Ivan S. Lim
Department of Chemistry, KAIST,
Electric static dipole polarizabilities and ionization potentials of the first and second main group elements are obtained through ab-initio and pseudopotential methods of relativistic quantum chemistry. Demonstrated is the high accuracy achieved in the predicted properties through a development of correlation consistent basis sets and scalar and two-component small-core pseudopotentials. Electron correlation effects are discussed at the coupled-cluster level of theory and relativistic effects using spin-free Douglas-Kroll Hamiltonian and four-component Dirac-Coulomb-Hartree-Fock scheme to account for spin-orbit coupling effects followed by a second-order many-body perturbation treatment for electron correlation. Also presented is an application of the pseudopotentials to molecular species, namely the alkali dimers and their singly charged ions. Selected spectroscopic properties and dipole polarizabilities of these dimers are discussed.

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