- Relativistic Molecular Theory
- Relativistic Molecular Theory
- ㆍ 저자명
- Nakajima. Takahito
- ㆍ 간행물명
- Bulletin of the Korean Chemical Society
- ㆍ 권/호정보
- 2003년|24권 6호|pp.809-811 (3 pages)
- ㆍ 발행정보
- 대한화학회
- ㆍ 파일정보
- 정기간행물|ENG| PDF텍스트
- ㆍ 주제분야
- 기타
This brief review contains surveys of both four-component and two-component relativistic molecular theories. First the four-component relativistic approach is reviewed. Emphasis is placed on efficient computational schemes for the four-component Dirac-Hartree-Fock and Dirac-Kohn-Sham methods. Next, in the twocomponent relativistic framework, two relativistic Hamiltonians, RESC and higher-order Douglas-Kroll (DK), are introduced. An illustrative application is shown for the relativistic study on valence photoelectron spectrum of OsO₄. The developing four-component relativistic and approximate quasi-relativistic methods have been packed in a program suite named REL4D.