ON THE MECHANISM OF GAS-PHASE DECOMPOSITION OF HYDROGEN-PEROXIDE - A THEORETICAL-STUDY

Authors
DE NK DE BR
Citation
Nk. De et Br. De, ON THE MECHANISM OF GAS-PHASE DECOMPOSITION OF HYDROGEN-PEROXIDE - A THEORETICAL-STUDY, Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical, 36(3), 1997, pp. 210-212
Citations number
18
Categorie Soggetti
Chemistry
Journal title
Indian journal of chemistry. Sect. A: Inorganic, physical, theoretical & analytical → ACNP
ISSN journal
03764710
Volume
36
Issue
3
Year of publication
1997
Pages
210 - 212
Database
ISI
SICI code
0376-4710(1997)36:3<210:OTMOGD>2.0.ZU;2-1
Abstract
Quantum mechanical study of gas phase decomposition of hydrogen peroxi ded has been carried out by semiempirical MNDO method, After construct ion of the potential energy surface, the energetically favourable reac tion paths have been characterised. The results have been compared wit h 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 mor e reliable than other methods for study of reaction path.