A theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, C2H4Br2
碩士 === 國立東華大學 === 化學系 === 95 === In this thesis, the ground state and low-lying excited state of 1,1- and 1,2-C2H4Br2 are studied by several theoretical methods. The probable dissociation paths on ground state potential energy surface is characterized via UB3LYP/6-311G(d,p), and CASSCF/6-311G(d,p)...
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| Format: | Others |
| Language: | en_US |
| Published: |
2007
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| Online Access: | http://ndltd.ncl.edu.tw/handle/5785sk |
| Summary: | 碩士 === 國立東華大學 === 化學系 === 95 === In this thesis, the ground state and low-lying excited state of 1,1- and 1,2-C2H4Br2 are studied by several theoretical methods. The probable dissociation paths on ground state potential energy surface is characterized via UB3LYP/6-311G(d,p), and CASSCF/6-311G(d,p) calculations. and CCSD(T)/cc-pVTZ. The rate constants at 248 nm for dissociation ground state are then calculated according to RRKM theory. The vertical energies, potential energy curves, and optimized geometries of low-lying excited states are obtained at MRDCI/cc-pVTZ level of theory.
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