Journal article
Comparing statistical predictions of quantum particle transit times in molecular systems to experimental measurements
Journal of theoretical & computational chemistry, v 18(8), p1950039
01 Dec 2019
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
The movement of quantum particles between distinct spatial regions is an essential feature of nanoscale devices. Consequently, theoretical methods for characterizing the transit time associated with this movement may aid in identifying and refining nanoscale systems with desirable transport properties. Herein, we explore the utility and range of validity of a recently reported probabilistic method for quantifying the timescale of quantum particle transit. The method is applied to intramolecular proton transfer in dicarbonyl compounds, and electron transfer in donor-bridge-acceptor molecules. Direct comparison is made between statistical predictions of proton and electron transfer times and corresponding transfer times deduced from the previously reported experimental observables. Insights provided by the method into the path of flow of probability density are discussed.
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Details
- Title
- Comparing statistical predictions of quantum particle transit times in molecular systems to experimental measurements
- Creators
- Gloria Bazargan - Drexel UniversityEvan Curtin - Drexel UniversityKarl Sohlberg - Drexel University
- Publication Details
- Journal of theoretical & computational chemistry, v 18(8), p1950039
- Publisher
- World Scientific
- Number of pages
- 27
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemistry
- Web of Science ID
- WOS:000515156500004
- Scopus ID
- 2-s2.0-85079595135
- Other Identifier
- 991019169106904721
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InCites Highlights
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- Web of Science research areas
- Chemistry, Multidisciplinary