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LCAO‐HMO Study of the Bond Energy of Small Crystals
Author(s) -
Bliznakov G. M.,
Delineshev Sv. P.
Publication year - 1972
Publication title -
kristall und technik
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0023-4753
DOI - 10.1002/crat.19720070707
Subject(s) - crystal (programming language) , bond dissociation energy , linear combination of atomic orbitals , atom (system on chip) , bond energy , diatomic molecule , bond length , chemistry , molecule , crystallography , atomic physics , kinetic energy , dissociation (chemistry) , chemical bond , crystal structure , physics , quantum mechanics , molecular orbital , organic chemistry , computer science , embedded system , programming language
The binding energy of one‐, two‐ and three‐dimensional crystals of primitive cubic lattices consisting of one‐electron atoms are studied using the Hückel LCAO‐MO method. It is shown that the average bond energy is decreased with an increase in the number of atoms in the crystal, and a trend to a constant value, different for one‐, two‐ and three‐dimensional crystals is observed. On the basis of the growth process of a one‐dimensional crystal it is shown that the second atom possesses the highest bond energy. The bond energy of each subsequently added atom is smaller. However, the atom which is even forms a stronger bond than the atom which is odd by sequence of adding. The even‐odd oscillations in the bonding energies are damped parallel to an increase in size of one‐dimensional crystal. A comparison is made of the ratio between the experimentally obtained values for the dissociation energy of diatomic molecule and the energy per bond in an infinitely large crystal, and the ratio of the same quantities calculated by the authors. Comparison shows that in general a correlation is observed between the two ratios for these extreme cases.