Search results for "Quantum Mechanics"
showing 10 items of 2468 documents
The SO2F2 quasi-spherical top: Correspondence between tensorial and Watson's formalisms
2006
Abstract The SO2F2 quasi-spherical top molecule with C2v symmetry is considered as a distorted spherical top deriving from the SO 4 2 − tetrahedral ion. We present here a detailed correspondence between the tensorial formalism using the Td⊃C2v reorientation and the usual Hamiltonian of Watson. We have also performed ab initio calculations in order to determine the centrifugal distorsion constants in the vibrational ground state.
Numerical methods for a nonlinear impact model: A comparative study with closed-form corrections
2011
A physically based impact model-already known and exploited in the field of sound synthesis-is studied using both analytical tools and numerical simulations. It is shown that the Hamiltonian of a physical system composed of a mass impacting on a wall can be expressed analytically as a function of the mass velocity during contact. Moreover, an efficient and accurate approximation for the mass outbound velocity is presented, which allows to estimate the Hamiltonian at the end of the contact. Analytical results are then compared to numerical simulations obtained by discretizing the system with several numerical methods. It is shown that, for some regions of the parameter space, the trajectorie…
Spherical Top Theory and Molecular Spectra
2011
In this article, we present an overview of the present state of the art of the theory of high-resolution spherical-top spectra in the framework of the effective Hamiltonian approach. We describe the specific features of this class of molecules to explain the basic concepts of the theoretical methods used for the analysis (line positions and intensities) and the simulation of absorption (including pure rotation) and Raman spectra of such species. The non conventional formalism that we use is essentially based on irreducible tensor methods and is especially adapted to computational treatments and global analyses of complex interacting band systems. We give examples concerning mainly methane (…
Synchronizing Two Superconducting Qubits through a Dissipating Resonator
2021
A system consisting of two qubits and a resonator is considered in the presence of different sources of noise, bringing to light the possibility of making the two qubits evolve in a synchronized way. A direct qubit–qubit interaction turns out to be a crucial ingredient, as well as the dissipation processes involving the resonator. The detrimental role of the local dephasing of the qubits is also taken into account.
Topological polarization, dual invariants, and surface flat band in crystalline insulators
2020
We describe a three-dimensional crystalline topological insulator (TI) phase of matter that exhibits spontaneous polarization. This polarization results from the presence of (approximately) flat bands on the surface of such TIs. These flat bands are a consequence of the bulk-boundary correspondence of polarized topological media, and contrary to related nodal line semimetal phases also containing surface flat bands, they span the entire surface Brillouin zone. We also present an example Hamiltonian exhibiting a Lifshitz transition from the nodal line phase to the TI phase with polarization. Utilizing elasticity tetrads, we show a complete classification of 3D crystalline TI phases and invar…
Singular tori as attractors of four-wave-interaction systems
2009
We study the spatiotemporal dynamics of the Hamiltonian four-wave interaction in its counterpropagating configuration. The numerical simulations reveal that, under rather general conditions, the four-wave system exhibits a relaxation process toward a stationary state. Considering the Hamiltonian system associated to the stationary state, we provide a global geometrical view of all the stationary solutions of the system. The analysis reveals that the stationary state converges exponentially toward a pinched torus of the Hamiltonian system in the limit of an infinite nonlinear medium. The singular torus thus plays the role of an attractor for the spatiotemporal wave system. The topological pr…
Excitation Energy-Transfer in the LH2 Antenna of Photosynthetic Purple Bacteria via Excitonic B800 and B850 States
2000
A newly developed CIEM method that uses a combination of semi-empirical or ab-initio configuration interaction methods and exciton theory to predict electronic energies, eigenstates, absorption and CD spectra of aggregated chromophoric systems with environmental interactions included is extended and used for estimation of excitation energy transfer rates. Excitonic energy levels of the two ring systems the B800 and the B850 of the light harvesting antenna LH2 of Rhodopseudomonas acidophila and the corresponding absorption spectrum were calculated by assuming inter-ring interactions to be zero. Excitation energy transfer rates were calculated by using the Fermi Golden rule with the dipole - …
High-resolution spectroscopy and analysis of the ν4 band of 80SeF6
2001
Abstract The Fourier-transform spectrum of the ν4 bending region of 80 SeF 6 around 435 cm −1 has been recorded at a temperature of 217 K with a resolution of 2.3×10 −3 cm −1 . This fundamental has been analyzed using the set of programs called highly spherical top data system (HTDS). Altogether 958 transitions were assigned and fitted with an rms of 0.0003 cm −1 . The effective Hamiltonian was developed up to the fourth order. Parameters and simulations are presented. The ν4 band center is located at 435.099 cm −1 .
Beyond the spin model: exchange coupling in molecular magnets with unquenched orbital angular momenta.
2011
In this critical review we review the problem of exchange interactions in polynuclear metal complexes involving orbitally degenerate metal ions. The key feature of these systems is that, in general, they carry an unquenched orbital angular momentum that manifests itself in all their magnetic properties. Thus, interest in degenerate systems involves fundamental problems related to basic models in magnetism. In particular, the conventional Heisenberg-Dirac-Van Vleck model becomes inapplicable even as an approximation. In the first part we attempt to answer two key questions, namely which theoretical tools are to be used in the case of degeneracy, and how these tools can be employed. We demons…
Theoretical investigation of the electronic structure of fullerenes
1994
Summary form only given. Research in the growing family of fullerene compounds are in continuous expansion. Much theoretical and experimental effort has been devoted to the study of the electronic properties these carbon cages present. However, although significant work has been done, the purpose of this paper is to provide a detailed theoretical analysis of the electronic properties of several fullerenes. We have calculated the electronic structure of these carbon cages within the valence effective Hamiltonian (VEH) approach. The calculated one-electron energy levels are correlated with experimental UPS spectra. The good correlation between calculated and experimental values shows VEH appr…