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Theoretical Studies on Photolysis and Pyrolysis of Isocyanic Acid by Wei-Hai Fang; Xiao-Zeng You; Zhen Yin is a Physics and Astronomy article available to read on EtoBox.

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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-state dissociation into the products NH and CO at high temperature. The excited vibrational levels of the 1/~, electronic state probably dissociate directly into the products via the transition state TS(I~'). A simple impulse model, combined with optimized structure of the TS(I~'), can predict the nascentfragments energy distributions.

Who reads Theoretical Studies on Photolysis and Pyrolysis of Isocyanic Acid?

Author

Wei-Hai Fang; Xiao-Zeng You; Zhen Yin

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0009-2614)

Published

1995

Language

EN

Field

Physics and Astronomy (Physical Sciences)