Search results for "Hamiltonian"
showing 10 items of 662 documents
dc transport in dissipative disordered one-dimensional systems
1995
We present a numerical study of the dc transport properties of dissipative disordered chains which are described by linear ensembles of interconnected scatterers. The elastic-scattering amplitudes are derived from an Anderson Hamiltonian with diagonal (site) disorder. Inelastic scattering is accounted for by connecting the sites of the Anderson chain to separate external electron reservoirs. The calculated wave-vector-dependent transmission probabilities are discussed for chains with different lengths and for different degrees of dissipation. Using the Landauer-B\"uttiker approach we obtain the dc resistance of the considered samples. Our results demonstrate the rather intricate competition…
Quantum Theory of a Radiating Harmonically Bound Charge
2010
A phenomenological Hamiltonian giving the equation of motion of a non relativistic charges that accelerates and radiates is quantized. The theory is applied to the harmonic oscillator. To derive the decay time the physical parameters entering the calculations are obtained from the theory of the hydrogen atom; the agree- ment of the predicted value with the experiments is striking although the mathematics is very simple.
Analysis of the "Unusual" Vibrational Components of Triply Degenerate Vibrational Mode nu(6) of Mo(CO)(6) Based on the Classical Interpretation of th…
2001
Rotational structure of the triply degenerate vibrational state nu(6)(F(1u)) of the octahedral molecule Mo(CO)(6) is analyzed qualitatively on the basis of classical mechanics. We show that the energy level redistribution between the vibrational components of nu(6)(F(1u)) occurs due to rotational excitation and is related to the formation of singular points of classical rotational energy surfaces. The singularity is stable under small variations of parameters of the effective rovibrational Hamiltonian. Parameters responsible for the persistence of this phenomenon are specified. Comparison with quantum calculations demonstrates the high qualitative and quantitative accuracy of our classical …
Perturbative triples corrections in state-specific multireference coupled cluster theory
2010
We formulated and implemented a perturbative triples correction for the state-specific multireference coupled cluster approach with singles and doubles suggested by Mukherjee and co-workers, Mk-MRCCSD [Mol. Phys. 94, 157 (1998)]. Our derivation of the energy correction [Mk-MRCCSD(T)] is based on a constrained search for stationary points of the Mk-MRCC energy functional together with a perturbative expansion with respect to the appearing triples cluster operator. The Lambda-Mk-MRCCSD(T) approach derived in this way consists in (1) a correction to the off-diagonal matrix elements of the effective Hamiltonian which is unique to coupled cluster methods based on the Jeziorski-Monkhorst ansatz, …
Dynamical Ising-like model for the two-step spin-crossover systems
2003
In order to reproduce the two-step relaxation observed experimentally in spin-crossover systems, we investigate analytically the static and the dynamic properties of a two-sublattice Ising-like Hamiltonian. The formalism is based on a stochastic master equation approach. It is solved in the mean-field approximation, and yields two coupled differential equations that correspond to the HS fractions of the sublattices A and B. Virginie.Niel@uv.es ; Jose.A.Real@uv.es
Calculated rJ2-type effective dipole moment parameters for fundamental bands of tetrahedral XY4 molecules
1991
Abstract Formulas in terms of basic molecular constants are presented for effective dipole moment parameters which are responsible for second-order corrections to the line intensities of fundamental bands of tetrahedral XY 4 molecules. Two cases have been considered. In the first case all bands were considered as separate bands. In the second case the ν 2 and ν 4 bands were considered as interacting bands. The influence of effective Hamiltonian transformations on effective dipole moment parameters has been studied. Numerical calculations of effective dipole moment parameters for the ν 2 and ν 4 bands of 12 CH 4 have been performed. There is reasonable agreement between calculated and fitted…
top data system (TDS) software for spectrum simulation of asymmetric molecules
2005
Abstract The D 2 h TDS ( D 2 h Top Data System) program suite has been developed with the aim of studying any rovibrational band or polyad of X 2 Y 4 ( D 2 h ) asymmetric top molecules. It is based on the same principles as similar programs from our group already released for various molecular symmetries ( T d , O h , C 4 v , C 2 v ). We work in the O ( 3 ) ⊃ D 2 h chain and this choice has consequences on the method used to specify the input parameters of the programs for Hamiltonian and transition moment calculations. Two examples concerning the ν 12 and ν 2 bands of the C 2 H 4 molecule are presented. This suite consists of a series of FORTRAN programs called by a script. The whole packa…
Electrodynamics in complex systems
1996
This paper discusses recent theoretical efforts to develop a general and flexible method for the calculation of the field distributions around and inside complex optical systems involving both dielectric and metallic materials. Starting from the usual light-matter coupling Hamiltonian, we derive a self-consistent equation for the optical field in arbitrary optical systems composed of N different subdomains. We show that an appropriate solving procedure based on the real-space discretization of each subdomain raises the present approach to the rank of an accurate predictive numerical scheme. In order to illustrate its applicability, we use this formalism to address challenging problems relat…
Nondegeneracy in the Perturbation Theory of Integrable Dynamical Systems
1990
The most general nondegeneracy condition for the existence of invariant tori in nearly integrable and analytic Hamiltonian systems is formulated.
The influence of the solvent's mass on the location of the dividing surface for a model Hamiltonian
2019
The Transition State dividing surface is a key concept, not only for the precise calculation of the rate constant of a reaction, but also for the proper prediction of product ratios. The correct location of this surface is defined by the requirement that reactive trajectories do not recross it. In the case of reactions in solution the solvent plays an important role in the location of the dividing surface. In this paper we show with the aid of a model Hamiltonian that the effective mass of the solvent can dramatically change the location of the dividing surface. Keywords: Dynamical systems, Dividing surface, Reactions in solution, 2019 MSC: 00-01, 99-00