Failure of a single electronic surface
Research context
postgraduate concept · conditional · As of 2026-10-10
Near electronic degeneracy, nuclear motion can couple electronic states through derivative couplings, so a single Born–Oppenheimer potential surface can fail.
Key knowledge
Near electronic degeneracy, nuclear motion can couple electronic states through derivative couplings, so a single Born–Oppenheimer potential surface can fail. Coupling vectors and intersection geometry describe the local model; they do not alone determine measured photochemical yield.
Conditions and scope
- Electronic-state definitions, nuclear coordinates, initial conditions and spin treatment matter.
Sources · 2
References
Sources retain their recorded scope. A source link alone does not establish verification of every statement.
Evidence and review
Q-Chem 7.0: Nonadiabatic couplings and conical intersections: Section 9.8.1: derivative coupling and gradient-difference vectors (relevant full-text sections); Q-Chem 7.0: Fewest switches surface hopping: Section 9.9.7: classical trajectories, stochastic hops and ensembles (relevant full-text sections)
2026-10-10 · Bounded author source inspection of failure of a single electronic surface, including the stated conditions; independent branch review is recorded separately.
Entry details
Permanent link to this entry ↗- Record identity
- res-chem-nonadiabatic-limit
- Revision
- research.1
- Structured reference record
- Postgraduate & research reference