On the Impact of Singularities in the Two-State Adiabatic to Diabatic State Transformation: A Global Treatment
Author:
Affiliation:
1. Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218, United States
Funder
Division of Chemistry
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.9b08519
Reference35 articles.
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2. Adiabatic and diabatic representations for atom-molecule collisions: Treatment of the collinear arrangement
3. Baer, M. Beyond Born Oppenheimer: Electronic Nonadiabatic CouplingTerms and Conical Intersections. Wiley: Hoboken, New Jersey, 2006.
4. Determination of diabatic states through enforcement of configurational uniformity
5. Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals
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