Abstract
The vibrational mode and the vibrational frequency of the isomerization reaction for nitryl hydride are studied by using the density function theory. The isomerization reaction includes bond rupture, new bond formation and intramolecule electron transfer. For the isomerizational reaction, the vibrational mode, the force constant and the vibrational frequency of the reactant, the transition state and product are compared, so the rupture of bond, the formation of bond and the process of electron transfer can be confirmed by using this analysis.
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