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Concerted quantum effects of electronic and nuclear fluxes in molecules

Published:2009-10 Issue:1-3 Volume:481 Page:118-123
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Barth Ingo,Hege Hans-Christian,Ikeda Hiroshi,Kenfack Anatole,Koppitz Michael,Manz Jörn,Marquardt Falko,Paramonov Guennaddi K.

Funder

Freie Universität Berlin via the Center for Scientific Simulation

Deutsche Forschungsgemeinschaft

Japan Society for the Promotion of Science

Fonds der Chemischen Industrie

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference51 articles.

1. Quantum mechanical transition state theory and a new semiclassical model for reaction rate constants

2. Beyond transition-state theory: a rigorous quantum theory of chemical reaction rates

3. “Direct” and “Correct” Calculation of Canonical and Microcanonical Rate Constants for Chemical Reactions

4. Quantum mechanical calculations of the rate constant for the H2+OH→H+H2O reaction: Full‐dimensional results and comparison to reduced dimensionality models

5. First-Principles Theory for the H + CH 4 → H 2 + CH 3 Reaction

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