Simulation: The Norrish Type-I Reaction in Acetone
In the following the theoretical framework introduced in the previous chapter is applied to a real case of ultrafast organic photodynamics: the Norrish Type-I reaction in acetone. Particular attention is payed to how the wave packet dynamics is expressed in the time-resolved photoionization signal and it will become clear that a close connection between theory and experiment is crucial for even a qualitatively correct interpretation of experimental results. The simulations presented in this chapter have been published in Ref. I.
KeywordsWave Packet Wigner Distribution Central Carbon Atom Ultrafast Dynamic Pyramidalization Coordinate
- 1.Gilbert, A., Baggott, J.: Chapter 7: photochemical reactions of the carbonyl chromophore. In: Gilbert, A., Baggott, J. (eds.) Essentials of Molecular Photochemistry, pp. 288–301. Blackwell Scientific Publications, Oxford (1991)Google Scholar
- 3.Zhong, Q., Poth, L., Castleman, A.W. Jr.: J. Chem. Phys. 110, 192–196 (1999)Google Scholar
- 11.Roos, B.O.: In: Rice, S.A., Prigogine, I. (eds.) Advances in Chemical Physics, vol. 69, pp. 399--445. Wiley, Chichester (1987)Google Scholar
- 13.SuperDyson. Fortran90 code for calculating Dyson orbitals from small CI expansions. Made by Dr. Serguei Patchkovskii, Steacie Institute for Molecular Sciences, National Research Council Canada, OttawaGoogle Scholar