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|Title:||On the mechanism of gas phase decomposition of hydrogen peroxide : A theoretical study|
|Authors:||De, N K|
De, B R
|Abstract:||Quantum mechanical study of gas phase decomposition of hydrogen peroxide has been carried out by semiempirical MNDO method. After construction of the potential energy surface, the energetically favourable reaction paths have been characterised. The results have been compared with the results obtained from experiment and those obtained from earlier theoretical studies. The results of the present work are in excellent agreement with the experimental findings. The MNDO method is much more reliable than other methods for study of reaction path.|
|Appears in Collections:||IJC-A Vol.36A(03) [March 1997]|
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