The mechanisms of radical formation in L-alpha-alanine
Modeling of radical transformations in L-alpha-alanine after irradiation was performed for isolated radicals and for clusters. Special attention was devoted to the explanation of the experimental results concerning selective proton transfer and behavior of cation-radicals because a unique interpretation of the corresponding experiments is very difficult. Both semi-empirical and ab initio methods were used depending on the size of system under investigation. The results obtained show the usefulness of the computer simulation for processes in rather complex materials used in dosimetry.
Bugay
AA
Institute of Semiconductor Physics, National Academy of Sciences, Kyiv, Ukraine.
Onischuk
VA
Petrenko
TL
Teslenko
VV