The vibrational spectral study of the isomerization reaction of nitryl hydr
ide is presented in this paper. The isomerizational reaction includes old b
ond rupture, new bond formation and electronic transfer in the intramolecul
e. For the isomerizational reaction, the vibrational modes, the vibrational
frequencies and the force constants of the reactant, the transition states
and product are analyzed. The relationship and the change among them can c
onfirm the rupture of bond, the formation of bond and the process of electr
on transfer, (C) 2001 Elsevier Science B.V. All rights reserved.