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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2007
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| Online Access: | http://ndltd.ncl.edu.tw/handle/5785sk |
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ndltd-TW-095NDHU50650292019-05-15T19:47:47Z http://ndltd.ncl.edu.tw/handle/5785sk A theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, C2H4Br2 1,1-與1,2-二溴乙烷在248nm照光下的光分解之理論計算 Hsien-Ho Kung 孔憲和 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. A. H. H. Chang 張秀華 2007 學位論文 ; thesis 65 en_US |
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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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A. H. H. Chang |
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A. H. H. Chang Hsien-Ho Kung 孔憲和 |
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Hsien-Ho Kung 孔憲和 |
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Hsien-Ho Kung 孔憲和 A theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, C2H4Br2 |
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Hsien-Ho Kung |
| title |
A theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, C2H4Br2 |
| title_short |
A theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, C2H4Br2 |
| title_full |
A theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, C2H4Br2 |
| title_fullStr |
A theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, C2H4Br2 |
| title_full_unstemmed |
A theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, C2H4Br2 |
| title_sort |
theoretical study on the photodissociation of 1,1- and 1,2- dibromoethane, c2h4br2 |
| publishDate |
2007 |
| url |
http://ndltd.ncl.edu.tw/handle/5785sk |
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