相关论文: The vibrational modes of simplicial molecules

A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable…

This article covers few selected aspects of quantum theory of molecular rotations and vibrations. Triatomic molecules are the simplest systems, which show qualitative characteristics of larger polyatomic molecules. On the minimal example of…

A semiclassical theory of small oscillations is developed for nuclei that are subject to velocity-dependent forces in addition to the usual interatomic forces. When the velocity-dependent forces are due to a strong magnetic field, novel…

The possible normal modes of vibration of a nearly spherical virus particle are discussed. Two simple models for the particle are treated, a liquid drop model and an elastic sphere model. Some estimates for the lowest vibrational frequency…

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 rotation vibration spectra of small molecules can be described mathematically completely. Unfortunately, no vivid interpretation of the observed transitions exists. A qualitative interpretation attempt is undertaken for symmetric top…

In a molecule subjected to no external fields, motion of nuclei is governed by a function V of nuclear coordinates. This function (potential energy) is a sum of two terms: Coulomb repulsion between nuclei and the electronic effective…

The aim of this article is a comprehensive description of normal modes of molecular vibrations. The starting point is chosen to be a general molecular system with separated center of mass and an arbitrary embedding of body-fixed axes. This…

A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…

In bulk systems, molecules are routinely identified by their vibrational spectrum using Raman or infrared spectroscopy. In recent years, vibrational excitation lines have been observed in low-temperature conductance measurements on single…

We propose a new method to characterize the spatial distribution of particles' vibrations in solids with much lower computational costs compared to the usual normal mode analysis. We excite the specific vibrational mode in a two dimensional…

The system of two $Q$-deformed oscillators coupled so that the total Hamiltonian has the su$_Q$(2) symmetry is proved to be equivalent, to lowest order approximation, to a system of two identical Morse oscillators coupled by the…

We propose here a formal foundation for practical calculations of vibrational mode lifetimes in solids. The approach is based on a recursion method analysis of the Liouvillian. From this we derive the lifetime of a vibrational mode in terms…

Single-molecule junctions are found to show anomalous spikes in dI/dV spectra. The position in energy of the spikes are related to local vibration mode energies. A model of vibrationally induced two-level systems reproduces the data very…

We analyze two simple model planar molecules: an ionic molecule with D3 symmetry and a covalent molecule with D6 symmetry. Both symmetries allow the existence of chiral molecular orbitals and normal modes that are coupled to each other in a…

Some of us have recently reported in Science 321 232 (2008) vibrational cooling of translationally cold Cs_2 molecules into the lowest vibrational level v=0 of the singlet X 1Sigma_g ground electronic state. Starting from a sample of cold…

We develop a direct derivation for the primary contribution to the vibrational polarizability for molecules, clusters and other finite systems. The vibrational polarizability is then calculated within the generalized gradient approximation…

A ball supported by a spring is set on top of a plate which is sinusoidal vibrated. The motion is limited to one dimension motion. It is assumed that the spring is an ideal one with zero mass. The vibrating plate is considered much heavier…

We consider a particle that is subject to a constant force and scatters inelastically on a vibrating periodically corrugated floor. At small friction and small radius of the circular scatterers the dynamics is dominated by resonances…

Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depends on the choice of coordinates for describing vibrational motions. We introduce a new method that…