Related papers: A Method Based on a Nonlinear Generalized Heisenbe…
We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression…
We propose a q-deformed model of the anharmonic vibrations in diatomic molecules. We analyse the applicability of the model to the phenomenological Dunham's expansion by comparing with experimental data. Our methodology involves a global…
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…
The Tietz-Hua (TH) potential is one of the very best analytical model potentials for the vibrational energy of diatomic molecules. By using the Nikiforov-Uvarov (NU) method, we have obtained the exact analytical s-wave solutions of the…
Molecular representation learning is a crucial task in predicting molecular properties. Molecules are often modeled as graphs where atoms and chemical bonds are represented as nodes and edges, respectively, and Graph Neural Networks (GNNs)…
This work presents the first steps to modelling synthetic rovibrational spectra for all molecules of astrophysical interest using a new approach implemented in the Prometheus code. The goal is to create a new comprehensive source of…
A non-Hermitian generalized oscillator model, generally known as the Swanson model, has been studied in the framework of R-deformed Heisenberg algebra. The non-Hermitian Hamiltonian is diagonalized by generalized Bogoliubov transformation.…
We present a symmetry-adapted version of the vibron model and discuss an application to D_{3h} triatomic molecules: H_3^+, Be_3 and Na_3^+.
New method for dissociation of diatomic molecule based on nonperiodic excitation generated by energy-feedback control mechanism is proposed. The energy-feedback control uses frequency-energy (FE) relation of the natural oscillations to…
A deformation of the harmonic oscillator algebra associated with the Morse potential and the SU(2) algebra is derived using the quantum analogue of the anharmonic oscillator. We use the quantum oscillator algebra or $q$-boson algebra which…
We apply a symmetry-adapted algebraic model to the vibrational excitations in D_3h and T_d molecules. A systematic procedure is used to establish the relation between the algebraic and configuration space formulations. In this way we have…
Vibrational properties of molecular crystals are constantly used as structural fingerprints, in order to identify both the chemical nature and the structural arrangement of molecules. The simulation of these properties is typically very…
The purely algebraic technique associated with the creation and annihilation operators to resolve the radial equation of Hydrogen-like atoms (HLA) for generating the bound energy spectrum and the corresponding wave functions is suitable for…
An algebraic model in terms of a local harmonic boson realization was recently proposed to study molecular vibrational spectra [Zhong-Qi Ma et al., Phys. Rev. A 53, 2173 (1996)]. Because of the local nature of the bosons the model has to…
An important goal in molecular physics and chemistry today is to obtain structure-dependent information about molecular function to obtain a deeper understanding into chemical reactions. However, until now, asymmetric tops, which comprise…
We introduce a generalization of the Heisenberg algebra which is written in terms of a functional of one generator of the algebra, $f(J_0)$, that can be any analytical function. When $f$ is linear with slope $\theta$, we show that the…
Application of Genetic Algorithm (GA) for determination of parameters of an analytical representation of diatomic molecule potential is presented. GA can be used for finding potential characteristics of an electronic energy state which can…
A Fermi resonance-algebraic model is proposed for molecular vibrations, where a U(2) algebra is used for describing the vibrations of each bond, and Fermi resonances between stretching and bending modes are taken into account. The model for…
Despite its simplicity, the single-trajectory thawed Gaussian approximation has proven useful for calculating vibrationally resolved electronic spectra of molecules with weakly anharmonic potential energy surfaces. Here, we show that the…
The current state of the art in structural biology is led by NMR, X-ray crystallography and TEM investigations. These powerful tools however all rely on averaging over a large ensemble of molecules. Here, we present an alternative concept…