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A comparative study of the structure and bonding of HOO, HOS, HSO, and HSS radicals by CNDO /2 and INDO methods
Author(s) -
De B. R.,
Sannigrahi A. B.
Publication year - 1980
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540010404
Subject(s) - cndo/2 , ab initio , dipole , chemistry , ab initio quantum chemistry methods , computational chemistry , atomic physics , molecule , physics , organic chemistry
Equilibrium geometries, force constants, barriers to linearity, charge distributions, dipole moments, and electron spin density of HOO, HOS, HSO, and HSS radicals are calculated by CNDO/2 and INDO methods using respectively the original and some recently introduced scheme of parametrization. Three sets of calculations, namely, CNDO/2( sp ), CNDO/2( spd ), and INDO, are performed, and the results are compared with the ab initio and experimental values, wherever available. A good agreement is obtained for geometry in the case of CNDO/2 ( sp ) and INDO calculations. The performance of CNDO/2 ( spd ) calculations in this regard is quite unreliable. The stretching force constants are considerably overestimated by all the methods, while the bending force constants are in reasonable agreement with the ab initio values. With respect to dipole moments, the CNDO/2 values are in better agreement with the ab initio results than the INDO values. In all the cases, the dipole moment vector directions are in complete disagreement with the ab initio predictions.