期刊
JOURNAL OF CHEMICAL PHYSICS
卷 132, 期 19, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3397067
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资金
- NSFC [20720102038]
- Major State Basic Research Development Programs [2004CB719903]
In this work, we have studied the mechanistic photochemistry of urea (NH2CONH2) by means of ab initio calculations on the stationary and intersection structures in the lowest three electronic states (S-1, T-1, and S-0). Two dominant decay channels were found for NH2CONH2 to decay from the S-1 state, internal conversion to the S-0 state via the S-1/S-0 minimum-energy conical intersection, and intersystem crossing to the T-1 state in the vicinity of the S-1/T-1 minimum-energy crossing point. Once in the S-0 state, the isomerization and deamination reactions prevail due to their low barrier heights. This is different from the mechanism proposed experimentally, in which the deamination and dehydration reactions proceed in the S-1 and T-1 states. The C-N bond cleavage was determined to occur mainly along the T-1 pathway as a result of the S-1/T-1 intersystem crossing. (C) 2010 American Institute of Physics. [doi:10.1063/1.3397067]
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