Unimolecular decomposition of nitrooxyalkyl radicals from NO3isoprene reaction Academic Article uri icon

abstract

  • The investigation of unimolecular decomposition of the nitrooxyalkyl radicals arising from the NO3-isoprene reaction was done. The structures and energies of the transition states of decomposition of the nitrooxylalkyl radicals were determined using density functional theory and ab initio molecular orbital calculations. Transition state theory and master equation formalism was used for calculating rate constants of decomposition.

published proceedings

  • The Journal of Chemical Physics

author list (cited authors)

  • Zhang, D., & Zhang, R.

citation count

  • 13

complete list of authors

  • Zhang, Dan||Zhang, Renyi

publication date

  • June 2002