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Further Applications of Molecular Orbital Calculations for Solid HF According to Pseudolattic Method
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  • Further Applications of Molecular Orbital Calculations for Solid HF According to Pseudolattic Method
  • Further Applications of Molecular Orbital Calculations for Solid HF According to Pseudolattic Method
저자명
Kim. Jin-Seog,No. Kyoung-Tai,Jhon. Mu-Shik
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1984년|5권 2호|pp.61-64 (4 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

The molecular orbital calculations for solid HF are performed by using the pseudolattice method considering the coulomb lattice sum. In order to obtain the reliable net atomic charges and lattice energy of one dimensional chains, the limited counting of interactions terms up to second neighbours for zig-zag chain and third neighbours for linear chain are sufficient in this calculation. In three dimensional solid HF, the contribution of interaction energy between non-hydrogen bonded neighbours to lattice energy is about 3.5% and the lattice energy of nonpolar structure is stablized by 2.05 kcal/mole compared with that of polar structure. And, this method is further tested and compared with the other methods.