Theoretical studies on photolysis and py
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Wei-Hai Fang; Xiao-Zeng You; Zhen Yin
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Article
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1995
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Elsevier Science
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English
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Photolysis and pyrolysis of HNCO have been investigated with the ab initio molecular orbital method. The geometries are optimized with the MP2 gradient technique. The matrix elements of the spin-orbit are calculated and the results show that this interaction is the important mechanism for ground-sta