✦ LIBER ✦

Theoretical study on intermolecular interaction of epoxyethane dimer

✍ Scribed by Jinshan Li; Heming Xiao; Haishan Dong

Publisher: John Wiley and Sons
Year: 2000
Tongue: English
Weight: 284 KB
Volume: 78
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(2000)78:2<94::aid-qua3>3.0.co;2-c

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✦ Synopsis

Ab initio calculations at Hartree-Fock and fourth-order Møller-Plesset (MP4) correlation correction levels with 6-31G * basis set have been performed on the epoxyethane dimer. Dimer binding energies have been corrected for the basis set superposition error (BSSE) and the zero-point energy. The greatest corrected dimer binding energy is -8.36 kJ/mol at the MP4/6-31G * //HF/6-31G * level. The natural bond orbital analysis has been performed to trace the origin of the weak interactions that stabilize dimer.

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