Symplectic reduction , geometric phase , and internal dynamics in three - body molecular dynamics
نویسنده
چکیده
Symplectic reduction of the planar dynamics of a non-collinear triatomic molecule leads eventually to an internal phase space with symplectic dynamics in the bond lengths and bond angle. For the overall and internal angular velocities, the dynamic and geometric phases describe conditions for the separation of energies and separation of dynamics. @ 1997 Published by Elsevier Science B.V.
منابع مشابه
Symplectic reduction and topology for applications in classical molecular dynamics
This paper aims to introduce readers with backgrounds in classical molecular dynamics to some ideas in geometric mechanics that may be useful. This is done through some simple but specific examples: (i) the separation of the rotational and internal energies in an arbitrarily floppy N-body system and (ii) the reduction of the phase space accompanying the change from the laboratory coordinate sys...
متن کاملA DFT and Molecular Dynamics Study on Inhibitory Action of Three Amine Derivatives on Corrosion of Carbon Steel
Inhibition efficiencies of three amine derivatives (Diethylenetriamine (I), Triethylenetetramine (II), and Pentaethylenehexamine (III)) have been studied on corrosion of carbon steel using density functional theory (DFT) method in gas phase. Quantum chemical parameters such as EHOMO (highest occupied molecular orbital energy), ELUMO (lowest unoccupied molecular orbital energy), hardness (η), po...
متن کاملGyration Radius and Energy Study at Different Temperatures for Acetylcholine Receptor Protein in Gas Phase by Monte Carlo, Molecular and Langevin Dynamics Simulations
The determination of gyration radius is a strong research for configuration of a Macromolecule. Italso reflects molecular compactness shape. In this work, to characterize the behavior of theprotein, we observe quantities such as the radius of gyration and the average energy. We studiedthe changes of these factors as a function of temperature for Acetylcholine receptor protein in gasphase with n...
متن کاملSymplectic semiclassical wave packet dynamics
The paper gives a symplectic-geometric account of semiclassical Gaussian wave packet dynamics. We employ geometric techniques to “strip away” the symplectic structure behind the time-dependent Schrödinger equation and incorporate it into semiclassical wave packet dynamics. We show that the Gaussian wave packet dynamics of Heller is a Hamiltonian system with respect to the symplectic structure, ...
متن کاملOutput Consensus Control of Nonlinear Non-minimum Phase Multi-agent Systems Using Output Redefinition Method
This paper concerns the problem of output consensus in nonlinear non-minimum phase systems. The main contribution of the paper is to guarantee achieving consensus in the presence of unstable zero dynamics. To achieve this goal, an output redefinition method is proposed. The new outputs of agents are functions of original outputs and internal states and defined such that the dynamics of agents a...
متن کامل