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Effects of the Magnetic Part of The Breit Term on Bonding: Model Calculations with Small Diatomic Molecules
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  • Effects of the Magnetic Part of The Breit Term on Bonding: Model Calculations with Small Diatomic Molecules
  • Effects of the Magnetic Part of The Breit Term on Bonding: Model Calculations with Small Diatomic Molecules
저자명
류설,한영규,이윤섭,Ryu. Seol,Han. Yeong Gyu,Lee. Yun Seop
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2001년|22권 9호|pp.969-974 (6 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Model calculations for small molecules Li2, F2, LiF and BF have been performed at the Dirac-Fock level of theory using Dirac-Coulomb and Dirac-Coulomb-Magnetic Hamiltonians with various basis sets. In order to understand what may happen when the relativity becomes significant, the value of c, speed of light, is varied from the true value of 137.036 a.u. to 105 (nonrelativistic case) and also to 50 and 20 a.u. (exaggerated relativistic cases). Qualitative trends are discussed with special emphasis on the effect of the magnetic part of the Breit interaction term. The known relativistic effects on bonding such as the bond length contraction or expansion are demonstrated in this model study. Total energy, $pi-orbital$ splitting, bond length, bond dissociation energy and dipole moment are calculated, and shown to be modified in a uniform direction by the effect of the magnetic term. Inclusion of the magnetic term raises the total energy, increases the bond length, reduces the $pi-orbital$ splitting, increases the bond dissociation energy, and mitigates the changes in dipole moment caused by the Dirac term.