ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
A basis set with bond functions (6-31G + BF) has been tested for its applicability to calculation of dissociation energies of single and multiple bonds by Moeller-Plesset perturbation theory at the second and third orders. Results have been compared with those calculated in the 6-31G* basis set. The 6-31G + BF basis at the MP2 and MP3 levels yields better results than 6-31G* basis and the time consumption is less as well. Consideration of the bond functions on the bonds neighboring the bond being broken has no significant influence on the dissociation energies either at the SCF or at the MP2 levels. If both reactants and products can be characterized by two-center bonds, the 6-31G + BF basis and UMP2 variant of perturbation theory can be recommended for practical calculation of De values, especially for the systems where the use of more exact bases is rather difficult.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540060408
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