Abstract
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.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
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)
Shibata, T., Suzuki, T.: Chem. Phys. Lett. 262, 115–119 (1996)
Zhong, Q., Poth, L., Castleman, A.W. Jr.: J. Chem. Phys. 110, 192–196 (1999)
Owrutsky, J.C., Baronavski, A.P.: J. Chem. Phys. 110, 11206–11213 (1999)
Farmanara, P., Stert, V., Radloff, W.: Chem. Phys. Lett. 320, 697–702 (2000)
Diau, E.W.-G., Kötting, C., Zewail, A.H.: Chem. Phys. Chem. 2, 273–293 (2001)
Sølling, T.I., Diau, E.W.-G., Kötting, C., Feyter, S.D., Zewail, A.H.: Chem. Phys. Chem. 3, 79–97 (2002)
Diau, E.W.-G., Kötting, C., Sølling, T.I., Zewail, A.H.: Chem. Phys. Chem. 3, 57–78 (2002)
Rusteika, N., Møller, K.B., Sølling, T.I.: Chem. Phys. Lett. 461, 193–197 (2008)
Maeda, S., Ohno, K., Morokuma, K.: J. Phys. Chem. Lett. 1, 1841–1845 (2010)
Roos, B.O.: In: Rice, S.A., Prigogine, I. (eds.) Advances in Chemical Physics, vol. 69, pp. 399--445. Wiley, Chichester (1987)
Levine, B.G., MartÃnez, T.J.J.: Phys. Chem. A 113, 12815–12824 (2009)
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, Ottawa
Hudock, H.R., Levine, B.G., Thompson, A.L., Satzger, H., Townsend, D., Gador, N., Ullrich, S., Stolow, A., MartÃnez, T.J.: J. Phys. Chem. A 111, 8500–8508 (2007)
Tao, H., Allison, T.K., Wright, T.W., Stooke, A.M., Khurmi, C., van Tilborg, J., Liu, Y., Falcone, R.W., Belkacem, A., Martinez, T.J.: J. Chem. Phys. 134, 244306 (2011)
Heller, E.J.: Acc. Chem. Res. 14, 368–375 (1981)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
Copyright information
© 2012 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Brogaard, R.Y. (2012). Simulation: The Norrish Type-I Reaction in Acetone. In: Molecular Conformation and Organic Photochemistry. Springer Theses. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-29381-8_5
Download citation
DOI: https://doi.org/10.1007/978-3-642-29381-8_5
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-29380-1
Online ISBN: 978-3-642-29381-8
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)