We present results of mixed quantum-classical molecular dynamics simulations of the intramolecular proton transfer in acetylacetone. Simulations are performed starting from the reactant and transition state configurations with initial velocities at each configuration chosen from an ensemble at 300 K
✦ LIBER ✦
Proton Transfer Dynamics in Acetylacetone: A Mixed Quantum-Classical Simulation of Vibrational Spectra
✍ Scribed by Mavri, Janez; Grdadolnik, Jože
- Book ID
- 127001770
- Publisher
- American Chemical Society
- Year
- 2001
- Tongue
- English
- Weight
- 73 KB
- Volume
- 105
- Category
- Article
- ISSN
- 1089-5639
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A potential energy model is developed to study the intramolecular proton transfer in the enol form of acetylacetone. It makes use of the empirical valence bond approach developed by Warshel to combine standard molecular mechanics potentials for the reactant and product states to reproduce the interc
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