✦ LIBER ✦

Ab initio investigation of the stationary points on the potential energy surface for the ethylene-sulfur dioxide complex

✍ Scribed by Wagner B. De Almeida

Publisher: Elsevier Science
Year: 1994
Tongue: English
Weight: 443 KB
Volume: 231
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(94)01230-x

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✦ Synopsis

The ground state potential energy surface for the C2H,...S02 complex has been extensively investigated at the Hartree-Fock (HF) level of theory employing the 6-3 1 G** basis set. Electron correlation effects were assessed by second-order Moller-Plesset perturbation theory in single point calculations at the HF/6-3lG** optimized geometry. Various stationary points have been located and characterized through harmonic frequency analysis. The ab initio predicted global minimum energy structure is in agreement with an experimental microwave study.

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