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Quantum Chemistry Study on Dissociation of Oxalyl Bromide |
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| Authors: | GENG Zhi-Yuan WANG Dong-Mei WANG Yong-Cheng DAI Guo-Liang LU Ling-Ling WANG Han-Qing |
| Abstract: | The multi-bond dissociation dynamics of oxalyl bromide ((BrCO)2) has been investigated by DFT and CIS calculations. Upon the results, conclusion could be drawn that dissociation of C-Br bond of oxalyl bromide at the ground state (S0) is of barrierless. After the absorption of a photon, (BrCO)2 is excited to the first excited state and one of its C-Br bonds is broken to yield dissociate. |
| Keywords: | oxalyl bromide,multi-bond dissociation,BrCOCO free radical,DFT |
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