Vibrational energy transfer from the first excited state 2252 cm−1 of the C–D stretch of deuterated chloroform DCCl3 to the 0-1 transition 2155 cm−1 of the CN stretch of phenyl selenocyanate C6H5SeCN in their 1:1 liquid mixture was observed with a pump/probe two-color two dimensional infrared spectroscopic technique. The mode-specific energy transfer can occur mainly because of the long vibrati...

The report presents results of development of an accurate, physics-based model of vibrational androtational energy transfer in three-dimensional collisions of rotating diatomic molecules, applicable over awide range of collision energies and vibrational / rotational quantum numbers, and results of detailedkinetic modeling studies of state-to-state molecular energy transfer processes...

The K-VV Auger spectrum of carbon monoxide (CO) excited by C 1s photoionization has been investigated with a novel electron-electron coincidence setup. The energy resolution is sufficiently high to resolve the vibrational energy levels of the core-ionized intermediate state and of most dicationic final states in the two-dimensional electron energy map. We demonstrate how the influence of vibrat...

There is rapidly growing interest over the last decade on the topics of energy harvesting devices as a means to provide an alternative to batteries as a power source for medical implants, embedded sensor applications such as buildings or in difficult to access or remote places where wired power supplies would be difficult [1-13]. There are several possible sources of ambient energy including vi...

A flexible scheme for decomposing the vibrational density of states in terms of the pair vibrational density of states is presented. This scheme provides the linkage between the site vibrational density of states and pair vibrational density of states so that vibrational modes, in particular, localized modes, can be conveniently examined in terms of the correlation between the vibration at a gi...

Dynamical calculations are performed on an ab initio potential energy surface for KCN. Approximate variational solutions of the vibrational Eckart hamihonian are presented for several states. Fundamental vibrations are found to lie at 302.7 cm -1 and 119.7 cm -1. An effective rotational hamihonian is solved for several vibrational states allowing vibrational assignments to be made to the observ...

A combination of time-resolved vibrational spectroscopy and density functional theory techniques have been applied to study the vibrational energy relaxation dynamics of the Re(4,4'-dicyano-2,2'-bipyridine)(CO)3Cl (Re(CO)3Cl) catalyst for CO2 to CO conversion bound to gold surfaces. The kinetics of vibrational relaxation exhibits a biexponential decay including an ultrafast initial relaxation a...

We report primitive semiclassical rotation-vibrational energy levels for a triatomic molecule, H20, with inclusion of all three vibrational degrees of freedom. Both the Lai-Hagstrom and Hoy-Bunker potential surfaces are used. Vibrational and rotational actions are calculated usinn the fast Fourier transform Sorbie-Handy method. Overall, encouraging agreement with the quantum variational results...

Fully relativistic four-component electronic structure ab initio calculations including neutral current corrections are reported for a number of small chiral molecules that are of interest in the experimental search for differences in the vibrational spectra of the two enantiomers of handed molecules. The largest vibrational energy differences, of the order 0.2 Hz, are found in chiral methane d...