相关论文: A general algebraic model for vibrational molecula…
We report on a new approach to ease the computational overhead of ab initio on-the-fly semiclassical dynamics simulations for vibrational spectroscopy. The well known bottleneck of such computations lies in the necessity to estimate the…
The interaction between vortex beam (VB) and molecule has drawn much attention in recent years, but the lack of theoretical method somehow limits its further analysis, especially when the molecular rotational degree of freedom is involved…
The Relativistic Distorted-Wave Impulse Approximation is used to describe the $^3$He($e,e^\prime p$)$^2$H process. We describe the $^3$He nucleus within the adiabatic hyperspherical expansion method with realistic nucleon-nucleon…
In this paper we provide further spectral analysis of the general asymptotic scattering resonances formula of small high contrast 3D dielectrics of arbitrary shape, initially derived to a first order approximation. To investigate the…
A general machine learning architecture is introduced that uses wavelet scattering coefficients of an inputted three dimensional signal as features. Solid harmonic wavelet scattering transforms of three dimensional signals were previously…
An algorithm for the calculation of hyperfine structure and spectra of diatomic molecules based on the variational nuclear motion is presented. Hyperfine coupling terms considered are Fermi-contact, nuclear spin-electron spin dipole-dipole,…
Playing with amplitude, phase and frequency of both reference and signal arms, heterodyne holography is well adapted to vibration analysis. Vibration sidebands can be imaged and stroboscopic measurement sensitive to mechanical phase can be…
Expectation values of the Breit operators and the $Q$ terms are calculated for HD$^+$ with the vibrational number $v=0-4$ and the total angular momentum $L=0-4$. Relativistic and radiative corrections to some ro-vibrational transition…
We propose an extension of the Ellipsoidal-Statistical BGK model to account for discrete levels of vibrational energy in a rarefied polyatomic gas. This model satisfies an H-theorem and contains parameters that allow to fit almost arbitrary…
In this article, we demonstrate the restricted Hartree-Fock electronic structure computation of the molecule $H_3^+$ through computational algebra. We approximate the Hartree-Fock total energy by a polynomial composed of LCAO coefficients…
This work presents the bound-state spectra of Morse oscillator, which remains one of the oldest important model potentials for molecules. Accurate ro-vibrational energies are obtained by means of a generalized pseudospectral method that…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
We consider an algebraic treatment of a three-body system. We develop the formalism for a system of three identical objects and show that it provides a simultaneous description of the vibrational and rotational excitations of an oblate…
After the study of the three body molecular system H$_2^+$ ({\it J. Phys. B: At. Mol. Opt. Phys.} {\bf 45} 065101), its isotopomer, the deuterium molecular ion D$_2^+$ is studied. The three-body Schr\"odinger equation is solved using the…
The low spin states of chiral partner bands are described by means of harmonic oscillations of the total angular momentum vector. The validity of the adopted approximation is established in terms of triaxiality, quasiparticle alignments and…
A procedure for calculation of rotation-vibration states of medium sized molecules is presented. It combines the advantages of variational calculations and perturbation theory. The vibrational problem is solved by diagonalizing a…
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 possibility of using time-resolved vibronic spectroscopy for spectral analysis of mixtures of chemical compounds with similar optical properties, when traditional methods are inefficient, is demonstrated by using the method of computer…
We study nonlinear vibrational modes of oscillations for tetrahedral configurations of particles. In the case of tetraphosphorus, the interaction of atoms is given by bond stretching and van der Waals forces. Using equivariant gradient…
A study is presented of the localisation of excitonic states on extended molecular aggregates composed of identical monomers arising, not from disorder due to statistical energy shifts of the monomers, induced by environmental interactions…