相关论文: Intramolecular vibrational energy redistribution a…
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…
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…
Numerous experimental and theoretical studies have established that intramolecular vibrational energy redistribution (IVR) in isolated molecules has a heirarchical tier structure. The tier structure implies strong correlations between the…
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…
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…
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…
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 extract the dynamics implicit in an algebraic fitted model Hamiltonian for the deuterium chromophore's vibrational motion in the molecule CDBrClF. The original model has 4 degrees of freedom, three positions and one representing…
This work explores how small molecules sound. Infrared (IR) spectra of HCl, H2O, NH3, and acetone are mapped into the audible range using a simple anharmonic oscillator model and NIST vibrational data. Comparing harmonic and anharmonic…
Understanding how the effectiveness of natural photosynthetic energy harvesting systems arises from the interplay between quantum coherence and environmental noise represents a significant challenge for quantum theory. Recently it has begun…
Molecular excited vibrational states are metastable states and we incorporate their finite lifetimes into the theory of vibrational energy transfer between weakly interacting molecules, i.e., at internuclear distances at which they do not…
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…
In this work we study the competition and correspondence between the classical and quantum routes to intramolecular vibrational energy redistribution (IVR) in a three degrees of freedom model effective Hamiltonian. Specifically, we focus on…
A coherent control scheme for the population distribution in the vibrational states of nonpolar molecules is proposed. Our theoretical analysis and results of numerical simulations for the interaction of the hydrogen molecular ion in its…
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…
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…
This work reports numerical experiments intended to clarify the internal equilibration process in large molecules, following vibrational excitation. A model of amorphous and oxygenated hydrocarbon macromolecule (about 500 atoms)--simulating…
Experiments have shown that the internal vibrational state of a molecule can affect the intensity of high harmonic light generated from that molecule. This paper presents a model which explains this modulation in terms of interference…
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…