The GaO and GaO2 molecules were investigated using negative ion photoelectron spectroscopy. All the photoelectron spectra showed vibrationally resolved progressions. With the aid of electronic structure calculations and Franck-Condon spectral simulations, different molecular parameters and energetics of GaO-/GaO and GaO2-/GaO2 were determined, including the electron affinity of GaO, the vibrati...

A theoretical description of the electronic states of the SBr radical at a high level of correlation effects treatment is presented for the first time. Most of its potential energy curves have a repulsive nature, but a set of bound (2)Pi states should provide a means for the experimental characterization of this species. The ground state can support over 40 vibrational states, but transitions f...

Quantum dynamical calculations are reported for the title reaction, for both product arrangement channels and using potential energy surfaces corresponding to the three electronic states, 1 1A', 2 1A', and 1 1A", which correlate with both reactants and products. The calculations have been performed for J=0 using the time-dependent real wavepacket approach by Gray and Balint-Kurti [J. Chem. Phys...

The low-lying electronic states of AlP, GaP, InP, and GaAs have been probed using anion photoelectron spectroscopy and zero electronic kinetic energy spectroscopy. We observe transitions from the anion S and low-lying P states to the triplet (S and P states! and singlet (P , S, and D states! manifolds of the neutral species. The spectra of the triplet manifolds are particularly complex, with ov...

The electronic spectra of cold benzylium (C6H5-CH2 (+)) and 1-phenylethyl (C6H5-CH-CH3 (+)) cations have been recorded via photofragment spectroscopy. Benzylium and 1-phenylethyl cations produced from electrosprayed benzylamine and phenylethylamine solutions, respectively, were stored in a cryogenically cooled quadrupole ion trap and photodissociated by an OPO laser, scanned in parts of the UV ...

Quantum state resolved reactivity measurements probe the role of vibrational symmetry on the vibrational activation of the dissociative chemisorption of CH4 on Ni(111). IR-IR double resonance excitation in a molecular beam was used to prepare CH4 in three different vibrational symmetry components, A1, E, and F2, of the 2ν3 antisymmetric stretch overtone vibration as well as in the ν1+ν3 symmetr...

A spectral survey of IRC+10216 has been carried out in the range 11 to 14 μm with a spectral resolution of about 4 km s. We have identified a forest of lines in six bands of C2H2 involving the vibrational states from the ground to 3ν5 and in two bands of HCN, involving the vibrational states from the ground up to 2ν2. Some of these transitions are observed also in H CCH and HCN. We have estimat...

We perform photoassociation spectroscopy in an ultracold 23Na-6Li mixture to study the c3Σ+ excited triplet molecular potential. We observe 50 vibrational states and their substructure to an accuracy of 20 MHz, and provide line strength data from photoassociation loss measurements. An analysis of the vibrational line positions using near-dissociation expansions and a full potential fit is prese...

A singular value decomposition based harmonic inversion signal processing scheme is applied to the semiclassical initial value representation (IVR) calculation of molecular vibrational states. Relative to usual IVR procedure of Fourier analysis of a signal made from the Monte Carlo evaluation of the phase space integral in which many trajectories are needed, the new procedure obtains acceptable...

Modifications are proposed to the Stillinger-Weber potential, a semiempirical interaction potential for silicon. The modifications are specifically intended to improve the description of the amorphous phase. The potential is adjusted to reproduce the location of the transverse optic (TO) and transverse acoustic (TA) peaks of the vibrational density of states. These modifications also lead to ex...