Three-dimensional quantum time-dependent study of the photodissociation dynamics of Na FH=D
نویسندگان
چکیده
A time-dependent three-dimensional nonadiabatic computation study of the photodissociation of the van der Waals Na FH molecule was performed for total J 1⁄4 0. A very low probability of photo-reaction to produce NaF+H was observed from most initial conditions. Enhancement of the NaF+H product was observed for the isotopically substituted Na FD. The three-dimensional calculations are in qualitative agreement with the two-dimensional previous study. Calculated excited state lifetimes were in the range of 100 ps. Excitation of the bend and the van-der Waals stretch significantly shortened these lifetimes without increasing the reaction yield. 2002 Elsevier Science B.V. All rights reserved.
منابع مشابه
Non-Born-Oppenheimer molecular dynamics of Na...FH photodissociation.
The accuracy of non-Born-Oppenheimer (electronically nonadiabatic) semiclassical trajectory methods for simulations of "deep quantum" systems is reevaluated in light of recent quantum mechanical calculations of the photodissociation of the Na...FH van der Waals complex. In contrast to the conclusion arrived at in an earlier study, semiclassical trajectory methods are shown to be qualitatively a...
متن کاملTime-Dependent Real-Space Renormalization Group Method
In this paper, using the tight-binding model, we extend the real-space renormalization group method to time-dependent Hamiltonians. We drive the time-dependent recursion relations for the renormalized tight-binding Hamiltonian by decimating selective sites of lattice iteratively. The formalism is then used for the calculation of the local density of electronic states for a one dimensional quant...
متن کاملPhotodissociation processes in the HCl molecule
Related Articles Communication: Branching ratio measurements in the predissociation of 12C16O by time-slice velocity-map ion imaging in the vacuum ultraviolet region J. Chem. Phys. 135, 221101 (2011) Insights into mechanistic photodissociation of chloroacetone from a combination of electronic structure calculation and molecular dynamics simulation J. Chem. Phys. 135, 194305 (2011) Photodissocia...
متن کاملDynamics of entangled quantum optical system in independent media
We study the dynamics of two three-level atoms interacting with independent bosonic Lorentzian reservoirs at zero temperature. Such systems can be created in far astronomical objects. Quantum mechanical behaviour of these particles can produce detectable effects on the spectroscopic identifications of these objects, if such behaviour remain stable during the interaction with their media. It is ...
متن کاملبررسی دینامیک کوانتومی مدارهای الکتریکی مزوسکوپی با بار گسسته
The quantum dynamics of a charged particle in an infinite chain of single-state quantum wells, in tight-binding approximation and under the action of an arbitrary time-dependent external field is investigated. The connection between the Hamiltonian description of this model and the Hamiltonian of a discrete-charge mesoscopic quantum circuit is elucidated. Based on this connection, the persist...
متن کامل