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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 5, Number 2
BKCSDE 5(2)
February 20, 1984 

 
Title
Further Applications of Molecular Orbital Calculatios for Solid HF According to Pseudolattic Method
Author
Jin Seog Kim, Kyoung Tai No, Mu Shik Jhon
Keywords
Abstract
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.
Page
61 - 64
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