Related papers: Intramolecular vibrational energy redistribution a…
Molecular hydrogen normally has only weak, quadrupole transitions between its rovibrational states, but in a static electric field it acquires a dipole moment and a set of allowed transitions. Here we use published ab initio calculations of…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
Oscillations in time-dependent 2D electronic spectra appear as evidence of quantum coherence in light-harvesting systems related to electronic-vibrational resonant interactions. Nature, however, takes place in a non-equilibrium…
Recent works have shown that the spectroscopic access to highly-excited states provides enough information to characterize transition states in isomerization reactions. Here, we show that the transition state of the bond breaking HCN-HNC…
We consider high-frequency local vibrations anharmonically coupled with low-frequency modes in a planar lattice of adsorbed molecules. The effect of lateral intermolecular interactions on the spectral line shape for local vibrations is…
In this paper we examine the spatio-temporal dynamics of two nonlinearly coupled wave triplets sharing two common modes. Our basic findings are the following. When spatial dependence is absent, the homogeneous manifold so obtained can be…
The simple ultraviolet absorption spectrum of thiophene is investigated using a combination of a vibronic coupling model Hamiltonian with multi-configuration time-dependent Hartree quantum dynamics simulations. The model includes five…
We study the internal wave propagation and transmission across the radiation-convection interface in a solar-type star by solving the linear perturbation equations of a self-gravitating and uniformly rotating polytropic fluid in spherical…
We recently proposed effective normal modes for excitonically coupled aggregates which exactly transform the energy transfer Hamiltonian into a sum of one-dimensional Hamiltonians along the effective normal modes. Identifying physically…
Dynamical charge transfer processes at molecule-metal interfaces proceed in the few fs time scale that renders them highly relevant to electronic excitations in optoelectronic devices. Yet, knowledge thereof is limited when electronic…
The isotope effect in the scattering of methane is studied by wavepacket simulations of oriented CH4 and CD4 molecules from a flat surface including all nine internal vibrations. At a translational energy up to 96 kJ/mol we find that the…
Egorov's theorem on the classical propagation of quantum observables is related to prominent quasi-classical descriptions of quantum molecuar dynamics as the linearized semiclassical initial value representation (LSC-IVR), the Wigner phase…
We study statistical properties of vibrated granular monolayers using molecular dynamics simulations. We show that at high excitation strengths, the system is in a gas state, particle motion is isotropic, and the velocity distributions are…
For objects of "large" vibration size such as waves on the sea surface, the choice of measurement method can create different understandings of system behavior. In one case, laser vibrometry measurements of a vibrating bar in a controlled…
Dual fluorescence in 4-(dimethylamino)benzonitrile (DMABN) and its derivatives in polar solvents has been studied extensively for the past several decades. An intramolecular charge transfer (ICT) minimum on the excited state potential…
Hydrogen is one of the few molecules which has been incarcerated in the molecular cage of C$_{60}$ and forms endohedral supramolecular complex H$_2$@C$_{60}$. In this confinement hydrogen acquires new properties. Its translational motion…
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 consider dipolar excitations propagating via dipole-induced exchange among immobile molecules randomly spaced in a lattice. The character of the propagation is determined by long-range hops (Levy flights). We analyze the eigen-energy…
This work presents a vibrational and electronic state-to-state model for nitrogen plasma implemented within a multi-physics modular computational framework to study non-equilibrium effects in inductively coupled plasma (ICP) discharges.…
Mixed Quantum Classical (MQC)-IVR is a recently introduced semiclassical framework that allows for selective quantization of the modes of a complex system. In the quantum limit, MQC reproduces the semiclassical Double Herman-Kluk IVR…