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Theoretical study of the excited-state reaction paths of the OH and NH dissociation processes in barbituric acid

โœ Scribed by Vassil B. Delchev, Iva P. Ivanova

Book ID
113051534
Publisher
Springer Vienna
Year
2012
Tongue
English
Weight
753 KB
Volume
143
Category
Article
ISSN
0026-9247

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The dissociation of NH3 and H2O in excit
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For some lower-lying excited states of NH3 and H20, ab initio SCF calculations indicate the presence of potential maxima in the paths leading to dissociation into NH2 +H and OH +H. The occurrence of these maxima is probably connected with changes in the highest occupied molecular orbital during diss