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Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH<sub>3</sub>(A) leading to the NH(X<sup>3</sup>Σ<sup>−</sup>, a<sup>1</sup>Δ) + H<sub>2</sub> channel

Yuchen Wang, Hua Guo, David R. Yarkony

2022Physical Chemistry Chemical Physics11 citationsDOIOpen Access PDF

Abstract

Intersystem crossing trajectory in ammonia photodissociation modeled with geometry-dependent spin–orbit couplings.

Topics & Concepts

Intersystem crossingDiabaticConical intersectionInternal conversionChemistrySinglet statePotential energyPhotodissociationExcited stateSurface hoppingAdiabatic processVibronic couplingAtomic physicsSinglet fissionGround stateMolecular physicsPhysicsQuantum mechanicsPhotochemistryElectronAdvanced Chemical Physics StudiesAmmonia Synthesis and Nitrogen ReductionSpectroscopy and Quantum Chemical Studies
Internal conversion and intersystem crossing dynamics based on coupled potential energy surfaces with full geometry-dependent spin–orbit and derivative couplings. Nonadiabatic photodissociation dynamics of NH<sub>3</sub>(A) leading to the NH(X<sup>3</sup>Σ<sup>−</sup>, a<sup>1</sup>Δ) + H<sub>2</sub> channel | Litcius