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Ab initio study of the stationary points on the potential energy surface for the acetylene hydrogen-bonded tetramer

✍ Scribed by Wagner B. De Almeida; Alan Hinchliffe; J. Simon Craw

Book ID
113257470
Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
511 KB
Volume
228
Category
Article
ISSN
0166-1280

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πŸ“œ SIMILAR VOLUMES

Ab initio investigation of the stationar
Ab initio investigation of the stationary points on the potential energy surface for the ethylene-sulfur dioxide complex
✍ Wagner B. De Almeida πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 443 KB

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 calculati