Detailed Balance and Independent Electron Surface-Hopping Method: The Importance of Decoherence and Correct Calculation of Diabatic Populations
Author:
Affiliation:
1. Department of Chemistry, Indian Institute of Technology Bombay, Mumbai 400076, India
Funder
Science and Engineering Research Board
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00320
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1. Electronically non-adiabatic influences in surface chemistry and dynamics
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5. Observation of orientational influences on vibrational energy transfer at metal surfaces: Rotational cooling associated with vibrational relaxation at a metal surface
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