The Hybrid Diabatization Method and Its Application to the CaH Quasi-Molecule

A procedure for diabatization of quantum-chemical data is proposed that allows one to surmount the problem of -shaped peaks of nonadiabatic matrix elements < j | ∂ ∂ R | k > by passing to a hybrid diabatic representation of a system of coupled channel equations of nuclear dynamics with the use...

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Veröffentlicht in:	Optics and spectroscopy 2018-05, Vol.124 (5), p.611-617
Hauptverfasser:	Vlasov, D. V., Rodionov, D. S., Belyaev, A. K.
Format:	Artikel
Sprache:	eng
Schlagworte:	ATOMIC AND MOLECULAR PHYSICS Collision dynamics COLLISIONS COMPUTERIZED SIMULATION COUPLED CHANNEL THEORY Lasers Molecular chains NUCLEAR MOLECULES Optical Devices Optics Organic chemistry Photonics Physics Physics and Astronomy Quantum chemistry Spectroscopy of Atoms and Molecules
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