Related papers: Vibrational energy transfer in ultracold molecule …
We present quantum mechanical close-coupling calculations of collisions between two hydrogen molecules over a wide range of energies, extending from the ultracold limit to the super-thermal region. The two most recently published potential…
Vibrationally coupled electron transport through single-molecule junctions is considered. Reviewing our recent theoretical work, we show that electron-hole pair creation processes represent the key to understand the vibrational excitation…
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 present state-selected measurements of rotational cooling and excitation rates of CH$^+$ molecular ions by inelastic electron collisions. The experiments are carried out at the Cryogenic Storage Ring, making use of a monoenergetic…
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…
The importance of torsion vibration in the transmission of life information is indicated. The localization of quantum torsion state is proved. Following these analyses a formalism on the quantum theory of conformation-electron system is…
We study the coupling of internal electronic excitations to vibrational modes of the external motion of ultracold atoms in an optical lattice. For different ground and excited state potentials the on-site coupling of excitations and…
We present LVG and non-local radiative transfer calculations involving the rotational and hyperfine structure of the spectrum of N$_2$H$^+$ with collisional rate coefficients recently derived by us. The goal of this study is to check the…
The H + D_2^+(v=0,1 and 2) charge transfer reaction is studied using an accurate wave packet method, using recently proposed coupled diabatic potential energy surfaces. The state-to-state cross section is obtained for three different…
In what has been described as the fourth age of Quantum Chemistry, variational nuclear motion programs are now routinely being used to obtain the vibration-rotation levels and corresponding wavefunctions of small molecules to the sort of…
In this work we report the results concerning calculations for quantum-mechanical rotational transitions in molecular hydrogen, H$_2$, induced by an ultra-cold ground state anti-hydrogen atom $\bar{H}_{1s}$. The calculations are…
The low-temperature transport properties of a molecule are studied in the field-effect transitor geometry. The molecule has an internal mechanical mode that modulates its electronic levels and renormalizes both the interactions and the…
We employ an accurate, ab initio potential energy surface (PES) which describes the electronic interaction energy between the molecular anion OH$^-$ ($^1\Sigma^+$) and the neutral rubidium atom Rb ($^2S$), to evaluate the elastic and…
We investigate the role of electronic-vibrational coupling in resonant electron transport through single-molecule junctions, taking into account that the corresponding coupling strengths may depend on the charge and excitation state of the…
We study the rotational and vibrational heating of diatomic molecules placed near a surface at finite temperature on the basis of macroscopic quantum electrodynamics. The internal molecular evolution is governed by transition rates that…
We extend our recent theoretical work on the bending relaxation of H$_2$O in collisions with H$_2$ by including the three water modes of vibration coupled with rotation, as well as the rotation of H$_2$. Our full quantum close-coupling…
We examine the potential-energy curves and polarization of the dipole moments of two static polar molecules under the influence of an external dc electric field and their anisotropic dipole-dipole interaction. We model the molecules as…
We show that the efficient excitation energy transfer in the Fenna-Matthews-Olson molecular aggregate under realistic physiological conditions is fueled by underdamped vibrations of the embedding proteins. For this, we present numerically…
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…
Cross sections and thermal rate coefficients are computed for electron-impact dissociative recombination and vibrational excitation/de-excitation of the N$^+_2$ molecular ion in its lowest six vibrational levels, for collision…