Related papers: Analyzing intramolecular vibrational energy redist…
We study the intramolecular vibrational energy redistribution (IVR) dynamics of an effective spectroscopic Hamiltonian describing the four coupled high frequency modes of CDBrClF. The IVR dynamics ensuing from nearly isoenergetic…
Intramolecular vibrational energy redistribution (IVR) impacts the dynamics of reactions in a profound way. Theoretical and experimental studies are increasingly indicating that accounting for the finite rate of energy flow is critical for…
We study the effect of an internal rotor on the classical and quantum intramolecular vibrational energy redistribution (IVR) dynamics of a model system with three degrees of freedom. The system is based on a Hamiltonian proposed by Martens…
Coherent control of bound state processes via the interfering overlapping resonances scenario [Christopher et al., J. Chem. Phys. 123, 064313 (2006)] is developed to control intramolecular vibrational redistribution (IVR). The approach is…
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…
We report a fully quantum-dynamical study of the intramolecular vibrational energy redistribution (IVR) in the electronic ground state of carbonyl sulfide (OCS), which is a prototype of an isolated many-body quantum system with strong…
The development of accurate tools to characterize Intramolecular Vibrational Redistribution (IVR) is of major interest in chemistry. In this context, surface-enhanced vibrational spectroscopies stand up as well-established techniques to…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
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…
We explore the velocity distributions in a vibrated binary granular gas system, focusing on how these distributions are influenced by the coefficient of restitution (CoR) and the inelasticity of particle collisions. Through molecular…
This paper introduces a physically-intuitive notion of inter-area dynamics in systems comprising multiple interconnected energy conversion modules. The idea builds on an earlier general approach of setting their structural properties by…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
Intermolecular dynamics of highly excited DCO (X^2A') is studied from a classical-quantum perspective using the effective spectroscopic Hamiltonian proposed recently by Trollch and Temps (Z. Phy. Chem. 215, 207 (2001)). This work focuses on…
Accurate rovibrational molecular models are employed to gain insight in high-resolution into the collective effects and intermolecular processes arising when molecules in the gas phase are interacting with a resonant infrared (IR) radiation…
Recent experimental and theoretical studies indicate that intramolecular energy redistribution (IVR) is nonstatistical on intermediate timescales even in fairly large molecules. Therefore, it is interesting to revisit the the old topic of…
In single-molecule transistors, we observe inelastic cotunneling features that correspond energetically to vibrational excitations of the molecule, as determined by Raman and infrared spectroscopy. This is a form of inelastic electron…
While the emerging field of vibrational polariton chemistry has the potential to overcome traditional limitations of synthetic chemistry, the underlying mechanism is not yet well understood. Here, we explore how the dynamics of unimolecular…
We investigate the dynamics of binary mixtures of inelastic particles through event-driven molecular dynamics simulations, focusing on velocity autocorrelation functions (VACFs). The study examines two distinct particle types under varying…
We use the semiclassical approach combined with the scaling results for the diffusion coefficient to consider the two-level correlation function $R(\varepsilon)$ for a disordered electron system in the crossover region, characterized by the…
A time-dependent approach is used to explore inelastic effects during electron transport through few-level systems. We study a tight-binding chain with one and two sites connected to vibrations. This simple but transparent model gives…