| Summary: | 碩士 === 國立東華大學 === 化學系 === 104 === Abstract
A. The ion-molecule reaction between Al+ and methanol has been investigated by ab initio electronic structure calculation for reaction pathways and RRKM rate constants. The potential energy surface of Al+ + CH3OH reaction, including the transition states, intermediates, and dissociation products are calculated at the B3LYP/cc-pVTZ level. The transition states are verified by vibration analysis and the intrinsic reaction coordinates (IRC).
The isomers transform to each other by the rotation of the chemical bond, the transfer of H atom, the reorganization of Al, C and O skeleton and the mixed type reaction mechanism of above-mentioned. Finally, by the rate equations of the reaction mechanisms are predicted the product branching ratio.
B. A combined electronic structure calculation and Franck-Condon factor simulation has been performed on the electronic spectrum of acetone, which is a preliminary computation for electronic sum-frequency-generation (SFG) of acetone. The adiabatic transition energies have been calculated from the ground to the second excited singlet state. The spectroscopic properties and geometry structure of acetone were research at the TDDFT level. The optimized geometries and normal modes of ground state are used to compute in a displaced oscillator model Franck–Condon factors. The Franck-Condon factor is then simulated the observed absorption spectra.
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