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Molecular Orbital Calculation for Polymeric Beryllium Hydride, Polyeithylene and Polymeric Boron Hydride According to the Pseudo-Lattice Method
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  • Molecular Orbital Calculation for Polymeric Beryllium Hydride, Polyeithylene and Polymeric Boron Hydride According to the Pseudo-Lattice Method
  • Molecular Orbital Calculation for Polymeric Beryllium Hydride, Polyeithylene and Polymeric Boron Hydride According to the Pseudo-Lattice Method
저자명
Oh. Seok-Heon,Jhang. Man-Chai,Jhon. Mu-Shik
간행물명
Bulletin of the Korean Chemical Society
권/호정보
1984년|5권 1호|pp.37-41 (5 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 pseudolattice calculations in the CNDO/2 level of approximation are carried out for polymeric beryllium hydride, polyethylene and polymeric boron hydride. Since there is no evidence on the geometry for polymeric boron hydride, the two possible geometries are assumed. One is a polyethylene-type geometry and the other is a polymeric beryllium hydride-type geometry. In order to compare their relative stability, we calculate polyethylene and polymeric beryllium hydride and then compare with polymeric boron hydride having the assumed structures. The total energy calculation indicates that a polymeric beryllium bydride-type geometry is more stable than a polyethylene-type geometry. Our results obtained for polyethylene are in good agreement with those given by CNDO/2 crystal orbital. From the convergence problem with respect to the number of unit cells (M), the calculation with value of 4 for M can be considered to give the convergence limit results.