Related papers: Algebraic Approach to Molecular thermodynamics
We discuss a symmetry-adapted algebraic (or vibron) model for molecular spectroscopy. The model is formulated in terms of tensor operators under the molecular point group. In this way, we have identified interactions that are absent in…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
Here we present a theoretical analysis of inelastic effects on thermoelectric properties of molecular-scale junction in both linear and nonlinear response regimes. Considered device is composed of molecular quantum dot (with discrete energy…
Molecular vibrations underpin important phenomena such as spectral properties, energy transfer, and molecular bonding. However, obtaining a detailed understanding of the vibrational structure of even small molecules is computationally…
The low-temperature properties of glasses present important differences with respect to crystalline matter. In particular, models such as the Debye model of solids, which assume the existence of an underlying regular lattice, predict that…
For the calculation of the partition function $\mathcal{Z}$ of small, isolated and interacting many body systems an improvement with respect to previous formulations is presented. By including anharmonicities and employing a variational…
We apply the Anharmonic Oscillator Symmetry Model to the description of vibrational excitations in ${\cal D}_{3h}$ and ${\cal T}_d$ molecules. A systematic procedure can be used to establish the relation between the algebraic and…
Including quantum mechanical effects on the dynamics of nuclei in the condensed phase is challenging, because the complexity of exact methods grows exponentially with the number of quantum degrees of freedom. Efforts to circumvent these…
Various applications of quantum algebraic techniques in nuclear structure physics, such as the su$_q$(2) rotator model and its extensions, the use of deformed bosons in the description of pairing correlations, and the construction of…
An algebraic method especially suited to describe strongly anharmonic vibrational spectra in molecules may be an appropriate framework to study vibrational spectra of Na$^+_n$ clusters, where nearly flat potential energy surfaces and the…
The highly excited stretching vibrational energy levels and the intensities of infrared transitions in tetrahedral molecules are studied in a U(2) algebraic model. Its applications to silane and silicon tetrafluoride are presented with…
The model quantum system of fermions in a one dimensional harmonic oscillator potential is investigated by a molecular dynamics method at constant temperature. Although in quantum mechanics the equipartition theorem cannot be used like in…
A simple and yet powerful approach for modeling the structure of endohedrally confined diatomic molecules is introduced. The theory, based on a u(4)+u(3) dynamical algebra, combines u(4), the vibron model dynamical algebra, with a u(3)…
In this work, we investigate the quantum dynamics of a particle subject to the Morse potential within the framework of Dunkl quantum mechanics. By employing the Dunkl derivative operator, which introduces reflection symmetry, we construct a…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
A microscopic model for thermal excitation of vibrational ground state of a molecule interacting with a condensed medium is developed. The master equation for evolution of occupancies of the vibrational levels is derived. The rate constant…
For the recently introduced \mu-deformed analog of Bose gas model (\mu-Bose gas model) we study some thermodynamical aspects. Namely, we calculate total number of particles and, from it, the deformed partition function, both involving…
Quantum algebras are a mathematical tool which provides us with a class of symmetries wider than that of Lie algebras, which are contained in the former as a special case. After a self-contained introduction to the necessary mathematical…
We propose a method, based on a Generalized Heisenberg Algebra (GHA), to reproduce the anharmonic spectrum of diatomic molecules. The theoretical spectrum generated by GHA allows us to fit the experimental data and to obtain the…
This article continues the series of works by the authors on the approximation of the electronic terms of diatomic molecules by the Morse formula, which is the simplest anharmonic approximation of the real term U(r). Depending on the choice…