Related papers: Intramolecular vibrational energy redistribution a…
The intramolecular vibrational relaxation dynamics of formic acid and its deuterated isotopologues is simulated on the full-dimensional potential energy surface of Richter and Carbonniere [F. Richter and P. Carbonniere, J. Chem. Phys., 148,…
Multidimensional spectroscopy unveils the interplay of nuclear and electronic dynamics, which characterizes the ultrafast dynamics of various molecular and solid-state systems. In a class of models widely used for the simulation of such…
We study the vibrational spectrum of the protonated water dimer, by means of a divide-and-conquer semiclassical initial value representation of the quantum propagator, as a first step in the study of larger protonated water clusters. We use…
This work constructs a rovibrational state-to-state model for the $\text{O}_2$+$\text{O}_2$ system leveraging high-fidelity potential energy surfaces and quasi-classical trajectory calculations. The model is used to investigate internal…
Infrared vibration-rotation lines can be valuable probes of interstellar and circumstellar molecules, especially symmetric molecules, which have no pure rotational transitions. But most such observations have been interpreted with an…
We study the evolution of the energy (mode-power) distribution for a class of randomly perturbed Hamiltonian partial differential equations and derive {\it master equations} for the dynamics of the expected power in the discrete modes. In…
We apply random-matrix-theory (RMT) to the analysis of evolution of wavepackets in energy space. We study the crossover from ballistic behavior to saturation, the possibility of having an intermediate diffusive behavior, and the feasibility…
Accurate experimental values for the vibrational ground tone or fundamental vibrational energy splitting of H$_2$, HD, and D$_2$ are presented. Absolute accuracies of $2\times10^{-4}$ cm$^{-1}$ are obtained from Doppler-free laser…
We report real space imaging measurements of inelastic Friedel oscillations. The inelastic electron tunneling spectroscopy, using scanning tunneling microscopy, around dimers of dichlorobenze adsorbates on Au(111) surface display clear…
Spectral properties of the Hamiltonian function which characterizes a trapped ion are investigated. In order to study semiclassical dynamics of trapped ions, coherent state orbits are introduced as sub-manifolds of the quantum state space,…
We present molecular dynamics simulations of mono- or bidisperse inelastic granular gases driven by vibrating walls, in two dimensions (without gravity). Because of the energy injection at the boundaries, a situation often met…
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…
MD simulations of recoil processes following the scattering of X-rays or neutrons have been performed in ionic crystals and metals. At small energies (<10 eV) the recoil can induce intrinsic localized modes (ILMs) and linear local modes…
We present a novel {\em ab initio} approach for computing intramolecular charge and energy transfer rates based upon a projection operator scheme that parses out specific internal nuclear motions that accompany the electronic transition.…
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…
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…
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas- and the condensed-phase. This contribution summarizes efforts from computer-based methods to gain insight into the…
We identify an intriguing feature of the electron-vibrational dynamics of molecular systems via a computational examination of \emph{trans}-polyacetylene oligomers. Here, via the vibronic interactions, the decay of an electron in the…
We present a quantum communication experiment conducted over a point-to-point free-space link of 1.6 km in urban conditions. We study atmospheric influences on the capability of the link to act as a continuous-variable (CV) quantum channel.…
We introduce the model of inelastic hard spheres with random restitution coefficient $\alpha$, in order to account for the fact that, in a vertically shaken granular system interacting elastically with the vibrating boundary, the energy…