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Calculation of chemical bond parameters in La 1− x Ca x CrO 3 (0.0≤ x ≤0.3)
Author(s) -
Wu Z. J.,
Zhang S. Y.
Publication year - 1999
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1999)73:5<433::aid-qua6>3.0.co;2-q
Subject(s) - valence bond theory , chemistry , valence (chemistry) , chemical bond , bond length , modern valence bond theory , generalized valence bond , bond order , bond , computational chemistry , bond energy , single bond , crystallography , molecule , crystal structure , organic chemistry , alkyl , molecular orbital , finance , economics
The chemical bond parameters, that is, bond covalency, bond susceptibility, and macroscopic linear susceptibility of La 1− x Ca x CrO 3 ( x =0.0, 0.1, 0.2, 0.3) has been calculated using a semiempirical method. This method is the generalization of the dielectric description theory proposed by Phillips, Van Vechten, Levine, and Tanaka (PVLT). In the calculation of bond valence, two schemes were adopted. One is the bond valence sums (BVS) scheme, and the other is the equal‐valence scheme. Both schemes suggest that for the title compounds bond covalency and bond susceptibility are mainly influenced by bond valence and are insensitive to the Ca doping level or structural change. Larger bond valences usually result in higher bond covalency and bond susceptibility. The macroscopic linear susceptibility increases (only slightly for BVS scheme) with the increasing Ca doping level. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 433–437, 1999