Zobrazeno 1 - 10
of 17
pro vyhledávání: '"Omar A. Sharafeddin"'
Publikováno v:
Journal of Computational Chemistry
Journal of Computational Chemistry, Wiley, 1997, 18 (14), pp.1760-1772. ⟨10.1002/(SICI)1096-987X(19971115)18:143.0.CO;2-I⟩
Journal of Computational Chemistry, Wiley, 1997, 18 (14), pp.1760-1772. ⟨10.1002/(SICI)1096-987X(19971115)18:143.0.CO;2-I⟩
International audience; We present results of mixed quantum-classical molecular dynamics simulations of the intramolecular proton transfer in acetylacetone. Simulations are performed starting from the reactant and transition state configurations with
Autor:
Omar A. Sharafeddin
Publikováno v:
The Journal of Chemical Physics. 105:1084-1089
We apply our recently proposed finite‐difference Heisenberg (FDH) approach to the treatment of unbound states and show that, by using this approach, the problem of artificial reflections of the scattered wave packet from the boundaries is totally e
Autor:
Omar A. Sharafeddin
Publikováno v:
Chemical Physics Letters. 247:470-476
We extend our recently proposed finite-difference Heisenberg (FDH) approach to the quantum treatment of many-particle systems in the context of a time-dependent self-consistent field approximation. A simple method is then proposed for calculating the
Autor:
Omar A. Sharafeddin
Publikováno v:
The Journal of Chemical Physics. 103:642-647
We reviewed and expanded on the finite difference approach introduced by Moncrief [Phys. Rev. D 28, 2485 (1983)] and Bender [Phys. Rev. Lett. 55, 901 (1985)] for solving Heisenberg’s operator equations of motion. In this approach, finite‐differen
Autor:
Omar A. Sharafeddin, John C. Light
Publikováno v:
The Journal of Chemical Physics. 102:3622-3628
We compare pointwise representations and nondirect product basis representations for treating quantum dynamics in 2D (θ,φ) spherical polar coordinates. As pointwise representations we have considered a modified discrete variable representation (DVR
Autor:
Omar A. Sharafeddin, John Z. H. Zhang
Publikováno v:
Chemical Physics Letters. 204:190-196
A time-dependent wave packet method using a DVR (discrete variable representation) is shown to provide an efficient approach to reactive scattering calculations. The DVR basis contraction method ensures that basis functions are not “wasted” in re
Publikováno v:
Chemical Physics. 167:137-148
We present a simple and efficient approach for extracting the final state-specific information in time-dependent quantum wave packet calculations for scattering or half-scattering problems without the artificial boundary reflection. The method, which
Publikováno v:
The Journal of Chemical Physics. 96:5039-5046
In this paper we generalize earlier work on potential scattering to atom–rigid rotor scattering. We compare six approaches including the interaction picture, modified Cayley, amplitude density, and symmetric split operator methods. All methods deri
Publikováno v:
Canadian Journal of Chemistry. 70:686-692
The time-dependent Lippmann–Schwinger equation describing atom–diatom collisions is expressed in terms of a general reference Hamiltonian, Hr, whose dynamics are easily solved in one representation, and a corresponding disturbance Hamiltonian, Hd
Publikováno v:
The Journal of Physical Chemistry. 95:8299-8305
The wave packet that represents a physical molecular scattering system of interest evolves according to the time-dependent Schroedinger equation (TDSE), which is a linear, first order (in time), differential equation. In recent years, there has been