The stationary phase evaluation of mapping Hamiltonian propagator is presented. The development of semiclassical dynamic approach describing system of electron and nuclie is explored. All possible avenues for energy exchange between paticles is allowed. The semiclassical limit of dynamics corresponding to the mapping Hamiltonians formulation is derived. The adiabatic approach restricts the flow of energy between the electronic and nuclear degrees of freedom.
A semiclassical limit for the mapping Hamiltonian approach to electronically nonadiabatic dynamics / Bonella, Sara; D. F., Coker. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - 114:18(2001), pp. 7778-7789. [10.1063/1.1366331]
A semiclassical limit for the mapping Hamiltonian approach to electronically nonadiabatic dynamics
BONELLA, SARA;
2001
Abstract
The stationary phase evaluation of mapping Hamiltonian propagator is presented. The development of semiclassical dynamic approach describing system of electron and nuclie is explored. All possible avenues for energy exchange between paticles is allowed. The semiclassical limit of dynamics corresponding to the mapping Hamiltonians formulation is derived. The adiabatic approach restricts the flow of energy between the electronic and nuclear degrees of freedom.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
