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ERIC Number: EJ1141977
Record Type: Journal
Publication Date: 2017-May
Pages: 10
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0021-9584
EISSN: N/A
A Tractable Numerical Model for Exploring Nonadiabatic Quantum Dynamics
Camrud, Evan; Turner, Daniel B.
Journal of Chemical Education, v94 n5 p582-591 May 2017
Numerous computational and spectroscopic studies have demonstrated the decisive role played by nonadiabatic coupling in photochemical reactions. Nonadiabatic coupling drives photochemistry when potential energy surfaces are nearly degenerate at avoided crossings or truly degenerate at unavoided crossings. The dynamics induced by nonadiabatic coupling are challenging to comprehend; here we describe a versatile one-dimensional model that is numerically tractable and illustrates fundamental aspects of nonadiabatic quantum dynamics. This model reinforces and builds on concepts taught in graduate-level quantum mechanics and therefore should be accessible to advanced undergraduate and graduate students. We use the model to demonstrate how the local topography of an unavoided crossing can affect a photochemical quantum yield.
Division of Chemical Education, Inc and ACS Publications Division of the American Chemical Society. 1155 Sixteenth Street NW, Washington, DC 20036. Tel: 800-227-5558; Tel: 202-872-4600; e-mail: eic@jce.acs.org; Web site: http://pubs.acs.org/jchemeduc
Publication Type: Journal Articles; Reports - Descriptive
Education Level: Higher Education; Postsecondary Education
Audience: Teachers
Language: English
Sponsor: National Science Foundation (NSF)
Authoring Institution: N/A
Grant or Contract Numbers: CHE1552235