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Calculation of bond dissociation energies of diatomic molecules using bond function basis sets with counterpoise corrections
Author(s) -
Li Zhiru,
Tao FuMing,
Pan YuhKang
Publication year - 1996
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(1996)57:2<207::aid-qua6>3.0.co;2-1
Subject(s) - counterpoise , diatomic molecule , chemistry , bond length , bond dissociation energy , dissociation (chemistry) , molecule , bond order , atomic physics , computational chemistry , basis set , physics , organic chemistry
Bond function basis sets combined with the counterpoise procedure are used to calculate the molecular dissociation energies D e of 24 diatomic molecules and ions. The calculated values of D e are compared to those without bond functions and/or counterpoise corrections. The equilibrium bond lengths r e and harmonic frequencies o e are also calculated for a few selected molecules. The calculations at the fourth‐order Møller‐Plesset approximation ( MP 4) have consistently recovered about 95–99% of the experimental values for D e ; compared to as low as 75% without use of bond functions. The calculated values of r e are typically 0.01 Å larger than the experimental values, and the calculated values of o e are over 95% of the experimental values. © 1996 John Wiley & Sons, Inc.