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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 23, Number 9
BKCSDE 23(9)
September 20, 2002 

 
Title
Effects of Intramolecular Basis Set Superposition Error on Conformational Energy Difference of 1,2-Difluoroethane and 1,2-Dimethoxyethane
Author
Young-Kyu Han, Kyoung Hoon Kim, Sang-Kil Son, Yoon Sup Lee
Keywords
Intramolecular BSSE, Counterpoise correction, MP2 calculations, 1,2-Difluoroethane, 1,2-Dimethoxyethane
Abstract
The conformation dependences of basis set superposition errors (BSSE) for 1,2-difluoroethane (DFE) and 1,2-dimethoxyethane (DME) molecules have been estimated using counterpoise method at the Moller-Plesset second order perturbation (MP2) level of theory with various basis sets, assuming that all BSSE dependences on conformations are due to the change in CC bond. The BSSE on the energy differences between eclipsed and gauche forms of DFE are in the range of 0.2-1.2 kcal/mol and those between local minima, gauche and anti forms, are less than 0.2 kcal/mol. For the larger DME molecule, the BSSE differences between local minima are still less than 0.4 kcal/mol, but may not be ignored compared to the energy differences of 0.2-3.0 kcal/mol between conformers.
Page
1267 - 1271
Full Text
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