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All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method
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  • All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method
  • All-Electron Relativistic SCF Calculations for Light Atoms and Diatomic Molecules; Correct Nonrelativistic Limit Calculations with a Relativistic Method
저자명
Baeck. Kyoung-Koo,Lee. Yoon-Sup
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1991년|12권 6호|pp.699-705 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Procedures to perform reliable relativistic self-consistent-field (RSCF) calculations are described. Using light atoms and molecules, it is demonstrated that the present method always yields correct nonrelativistic limit by employing a sufficiently large value for the speed of light in RSCF calculations. Many problems associated with analytic expansions of the Dirac equations can be computationally avoided by kinetically balancing the basis sets for large and small component spinors. Results of RSCF calculations for Ne, Kr, $H_2$, and LiH indicate very small relativistic effects for these systems as expected. Trends found is these molecules, however, may be useful in understanding relativistic effects for molecules with similar valence electronic structures and heavier atoms.