Abstract
A combination of various computer simulation techniques is proposed as a tool for the theoretical studies of electron localization in condensed media. The emerging three-stage algorithm with (1) the classical Molecular Dynamics as the initializing part, (2) the Path Integral simulation as the central part and (3) the variational calculations of the absorption spectrum of trapped electron, allows us to calculate the excess electron properties without use of empirical or adjustable parameters. The algorithm was applied to the study of electron localization in mixtures of molten alkali halides. The comparison with the pulse radiolysis experiments is presented for a range of mixture compositions.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callMore From: International Journal of Radiation Applications & Instrumentation. Part C, Radiation Physics & Chemistry
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
