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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 5, Number 1
BKCSDE 5(1)
January 20, 1984 

 
Title
Molecular Orbital Calculation for Polymeric Beryllium Hydride, Polyethylene and Polymeric Boron Hydride Accoriding to the Pseudo-Lattice Method
Author
Seok Heon Oh, Man Chai Jhang, Mu Shik Jhon
Keywords
Abstract
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.
Page
37 - 41
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