Density functional theory of electron transfer beyond the Born-Oppenheimer approximation: Case study of LiF
Author:
Affiliation:
1. Max Planck Institute of Microstructure Physics, Weinberg 2, 06120 Halle, Germany
2. Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.5011663
Reference53 articles.
1. Zur Quantentheorie der Molekeln
2. Conical Intersections
3. Potential energy surface for the Li+HF→LiF+H reaction
4. Potential-energy surfaces for the Li+HF reaction. MRDCI study of the ground- and lower excited-states for doublet LiFH
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