This article presents a detailed study of the photodissociation probability of D 2 for a wide range of photon energy. One dimensional numerical calculations have been performed to provide the best possible physical quantities that characterize the vibrational trapping or bond hardening effect during the photodissociation dynamics. These results undoubtedly show that the nodes of the nuclear vib...

We have developed a computational approach that yields anharmonic vibrational couplings in molecular crystals. The approach is based on anharmonic vibrational potential-energy surface reconstruction starting from a normal-mode vibrational basis. The method was implemented for semiempirical Hamiltonians with periodic boundary conditions, with applications to crystalline naphthalene and pentaeryt...

The vibrational temperatures of product CO(2) were measured in CO oxidation on Pd(111) as a function of the desorption angle by means of infrared chemiluminescence. The antisymmetric vibration temperature was separately determined from the other vibrational modes from the normalized chemiluminescence intensity. The product CO(2) desorption is sharply collimated along the surface normal. The ant...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

The longwave phenomenological model is used to make simple and precise calculations of various physical quantities such as the vibrational energy density, the vibrational energy, the relative mechanical displacement, and the one-dimensional stress tensor of a porous silicon distributed Bragg reflector. From general principles such as invariance under time reversal, invariance under space reflec...

We present a study of the particle transfer reaction between Oand D2 at three collision energies between 0.25 and 0.37 eV. Over this range, the product flux distributions extend over the full range of scattering angles, indicative of collisions in which the atoms remain in close proximity for a significant fraction of a rotational period. The vibrational state populations show the onset of a po...

The ground state potential energy surface of the GeC2 molecule has been investigated at highly correlated coupled cluster levels of theory. Large basis sets including diffuse functions and functions to describe core correlation effects were employed in order to predict the true equilibrium geometry for GeC2. Like the much-studied valence isoelectronic SiC2, the linear ( (), L-shaped (A8), and T...

Following photodissociation of 2-chloropropene (H(2)CCClCH(3)) at 193 nm, vibration-rotationally resolved emission spectra of HCl (upsilon < or = 6) in the spectral region of 1900-2900 cm(-1) were recorded with a step-scan time-resolved Fourier-transform spectrometer. All vibrational levels show a small low-J component corresponding to approximately 400 K and a major high-J component correspond...

This paper is a review of low-energy positron interactions with atoms and molecules. Processes of interest include elastic scattering, electronic and vibrational excitation, ionization, positronium formation and annihilation. An overview is presented of the currently available theoretical and experimental techniques to study these phenomena, including the use of trap-based positron beam sources...

In this article the dynamic features of the highly excited vibrational states of the hypochlorous acid (HOCl) non-integrable system are studied using the dynamic potential and Lyapunov exponent approaches. On the condition that the 3:1 resonance between the H-O stretching and H-O-Cl bending modes accompany the 2:1 Fermi resonance between the O-Cl stretching and H-O-Cl bending modes, it is found...