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Benzene—O2 interaction potential from ab initio calculations

✍ Scribed by Giovanni Granucci; Maurizio Persico

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
550 KB
Volume
205
Category
Article
ISSN
0009-2614

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✦ Synopsis

The interaction potential between benzene and O2 has been computed by means of SCF/MPZ calculations. The dominant attractive interaction is due to dispersion forces, therefore the choice of the basis set has been dictated by the requirement that the polarizabihties of the two partners be correctly reproduced. Basis set superposition error has been corrected for by the wunterpoise technique. According to the present results, in the complex Oz is parallel to the benzene plane. The computed dissociation energy is Dp 1.24 kcal/mol, which should be corrected upward to about 1.5. The ab initio results have been fitted by different analytical potential functions, in&d@ the atom-atom Lennard-Jones 6-12 formula and those used in several force-fields: MM2, MM3, ECEPP, CHARMM, AMBER, OPLS.

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