Effective hamiltonians and the quasidegeneracy problem: Calculations on ethylene
โ Scribed by Paul A. Westhaus
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 434 KB
- Volume
- 16
- Category
- Article
- ISSN
- 0020-7608
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๐ SIMILAR VOLUMES
The second-order ab initio effective valence shell Hamiltonian of quasi-degenerate many-body perturbation theory has been used to determine the valence state potential energy curves of SH and SH +. The calculated spectroscopic constants of various valence states are in good agreement with those of e
The protonation of acetylene and ethylene (yielding the vinyl aqueous basicities afforded the hydration energies of the protonated bases. It was found that the aqueous protonation of and ethyl cation, respectively) was investigated computationally by ab initio calculations [B3LYP/6-31G(d,p)], in the