Vibrational Analysis Beyond the Harmonic Regime From Ab-initio Molecular Dynamics
β Scribed by Nadia Rega
- Publisher
- Springer
- Year
- 2006
- Tongue
- English
- Weight
- 165 KB
- Volume
- 116
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
VIbrational wavefunctions are calculated for a number of electronically excited states of molecular oxygen whose potential curves are obtained by large-scale confiiuration interaction calculations. The calculated oscillator strengths for the transitions to the first eleven vibrational levels corresp
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The Wacker process consists of the oxidation of ethylene catalyzed by a Pd(II) complex. The reaction mechanism has been largely debated in the literature; two modes for the nucleophilic addition of water to a Pd-coordinated alkene have been proposed: syn-inner- and anti-outer-sphere mechanisms. Thes