Related papers: Fermi resonance-algebraic model for molecular vibr…
A rotor system, having the symmetry afforded by the two-parameter quantum algebra Uqp(u(2)), is investigated in this communication. This system is useful in rotational spectroscopy of molecules and nuclei. In particular, it is shown to lead…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
A recombination reaction model for high-temperature chemical kinetics is derived from ab initio simulations data. A kinetic recombination rate model is derived using a recently developed ab initio state-specific dissociation model and the…
In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…
In most cases the ultrafast dynamics of resonantly excited molecules are considered, and almost always computed in the molecular frame, while experiments are carried out in the laboratory frame. Here we provide a formalism in terms of a lab…
Over the past two decades, vibrational resonance has garnered significant interest and evolved into a prominent research field. Classical vibrational resonance examines the response of a nonlinear system excited by two signals: a weak,…
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify uncertainty associated with density functional theory…
We suggest to use for $XY_2$ molecules some results previously established in a series of articles for vibrational modes and electronic states with an $E$ symmetry type. We first summarize the formalism for the standard $u(2)\supset…
A parameterization strategy for molecular models on the basis of force fields is proposed, which allows a rapid development of models for small molecules by using results from quantum mechanical (QM) ab initio calculations and thermodynamic…
We present a practical method to compute the vibrational resonant Raman spectra in solids with delocalized excitations. We apply this approach to the study of tetrahedrous amorphous carbon. We determine the vibrational eigenmodes and…
Vibrational spectroscopy provides a powerful connection between molecular dynamics (MD) simulations and experiment, but its routine use in condensed-phase systems remains limited. We introduce mimyria, a modular and automated framework that…
A prolate $\gamma$-rigid version of the Bohr-Mottelson Hamiltonian with a quartic anharmonic oscillator potential in $\beta$ collective shape variable is used to describe the spectra for a variety of vibrational-like nuclei. Speculating the…
We present an analytical model for the frequency response of a gas microbubble oscillating near a spherical inclusion of arbitrary size and mechanical nature (rigid, fluid, or viscoelastic) immersed in a viscous compressible fluid. The…
Rotational bands are commonly used in the analysis of the spectra of atomic nuclei. The early version of the interacting boson model of Arima and Iachello has been foundational to the description of rotations in nuclei. The model is based…
The connection between molecular resonance phenomena in light heavy-ion collisions, alpha-clustering and extremely deformed states in light $\alpha$-like nuclei is discussed. For example, the superdeformed bands recently discovered in light…
As was shown previously, oscillations of massless neutrinos may be due to the splitting of multiply degenerate Fermi points. In this Letter, we give the details and propose a three-flavor model of Fermi point splittings and neutrino mixings…
A simple model to predict the directionality of vibrational energy flow at molecular level is presented. This model is based on a vibrational energy propagation analysis using ab intio molecular dynamics and the Fukui function and local…
Accurate modeling of gravitational waves from binary black hole mergers is essential for extracting their rich physics. A key detail for understanding the physics of mergers is predicting the precise time when the amplitude of the…
The molecular-crystal model, that describes a one-dimensional electron gas interacting with quartic anharmonic lattice vibrations, offers great potentials in the mapping of a relatively wide range of low-dimensional fermion systems coupled…