Search results for "Hamiltonian"
showing 10 items of 662 documents
Intermolecular potential and rovibrational states of the H2O–D2 complex
2012
International audience; A five-dimensional intermolecular potential for H2O-D-2 was obtained from the full nine-dimensional ab initio potential surface of Valiron et al. [P. Valiron, M. Wernli, A. Faure, L. Wiesenfeld, C. Rist, S. Kedzuch, J. Noga, J. Chem. Phys. 129 (2008) 134306] by averaging over the ground state vibrational wave functions of H2O and D-2. On this five-dimensional potential with a well depth D-e of 232.12 cm (1) we calculated the bound rovibrational levels of H2O-D-2 for total angular momentum J = 0-3. The method used to compute the rovibrational levels is similar to a scattering approach-it involves a basis of coupled free rotor wave functions for the hindered internal r…
Valence electronic structure of polystyrenes with different tacticities : how to go (or not to go) too far ? A joint theoretical and experimental app…
1990
Abstract Monochromadzed Al-K α XPS spectra from iso- and syndiotacdc polystyrenes are analyzed with the help of theoretical band structures and densities of states produced from a valence effective Hamiltonian (VEH) computation scheme. A discussion of the correlations found between the experimental and theoretical results points out to the potentialities but also to the limits of both methods.
Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects
2015
We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The theoretical predictions of kinetic isotope effects (KIEs) are in very good agreement with the experimental data, confirming a concerted asynchronous molecular mechanism. In addition, comparison of high level DFT theory with semiempirical AM1/d Hamiltonian has allowed checking the reliability of the later to be used in modeling very large molecular models containing phosphorus atoms.
Renormalization-group analysis for the transition to chaos in Hamiltonian systems
2002
Abstract We study the stability of Hamiltonian systems in classical mechanics with two degrees of freedom by renormalization-group methods. One of the key mechanisms of the transition to chaos is the break-up of invariant tori, which plays an essential role in the large scale and long-term behavior. The aim is to determine the threshold of break-up of invariant tori and its mechanism. The idea is to construct a renormalization transformation as a canonical change of coordinates, which deals with the dominant resonances leading to qualitative changes in the dynamics. Numerical results show that this transformation is an efficient tool for the determination of the threshold of the break-up of…
Periodic solutions for a class of second-order Hamiltonian systems
2005
Multiplicity results for an eigenvalue second-order Hamiltonian system are investigated. Using suitable critical points arguments, the existence of an exactly determined open interval of positive eigenvalues for which the system admits at least three distinct periodic solutions is established. Moreover, when the energy functional related to the Hamiltonian system is not coercive, an existence result of two distinct periodic solutions is given.© 2005 Texas State University - San Marcos.
Orbital Structure of the Two Fixed Centres Problem
1999
The set of orbits of the Two Fixed Centres problem has been known for a long time (Charlier, 1902, 1907; Pars, 1965), since it is an integrable Hamiltonian system.
Non-Hermitian Hamiltonians in Quantum Physics
2016
This volume collects the selected contributions presented at or inspired by the15th International Workshop on Pseuso-Hermitian Hamiltonians in QuantumPhysics(PHHQP15), held in Palermo, Italy, from May 18 to 23, 2015. Thisworkshop was the 15th in the series of international meetings that was started in2003. These meetings were mainly attended by mathematicians and physicistsinterested in the study of non-Hermitian operators and Hamiltonians, and in theirphysical applications. About 80 mathematicians and physicists attended the 2015Workshop in Palermo.
The Emergence of Chaos in Quantum Mechanics
2020
Nonlinearity in Quantum Mechanics may have extrinsic or intrinsic origins and is a liable route to a chaotic behaviour that can be of difficult observations. In this paper, we propose two forms of nonlinear Hamiltonian, which explicitly depend upon the phase of the wave function and produce chaotic behaviour. To speed up the slow manifestation of chaotic effects, a resonant laser field assisting the time evolution of the systems causes cumulative effects that might be revealed, at least in principle. The nonlinear Schrö
Two-qubit entanglement generation through non-Hermitian Hamiltonians induced by repeated measurements on an ancilla
2020
In contrast to classical systems, actual implementation of non-Hermitian Hamiltonian dynamics for quantum systems is a challenge because the processes of energy gain and dissipation are based on the underlying Hermitian system&ndash
Shock-induced complex phase-space dynamics of strongly turbulent flows
2017
Shock waves have been thoroughly investigated during the last century in many different branches of physics. In conservative (Hamiltonian) systems the shock singularity is regularized by weak wave dispersion, thus leading to the formation of a rapidly and regular oscillating structure, usually termed in the literature dispersive shock wave (DSW), see e.g. [1]. Here, we show that this fundamental singular process of DSW formation can break down in a system of incoherent nonlinear waves. We consider the strong turbulent regime of a system of nonlocal nonlinear optical waves. We report theoretically and experimentally a characteristic transition: Strengthening the nonlocal character of the non…