First-principles mode-specific reaction dynamics
Gábor Czakó, Balázs Gruber, Dóra Papp, Viktor Tajti, Domonkos A. Tasi, Cangtao Yin
Abstract
analytical potential energy surfaces and the quasi-classical trajectory method. Besides initial state specificity and the validity of the Polanyi rules, mode-specific vibrational-state assignment for polyatomic product species using normal-mode analysis and Gaussian binning is also discussed and compared with experiment.
Topics & Concepts
Dynamics (music)Computer sciencePhysicsAcousticsAdvanced Chemical Physics StudiesProtein Structure and DynamicsSpectroscopy and Quantum Chemical Studies