Bond- and mode-specific reactivity of methane on Ni(100)
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If vibrationally excited molecules are discretised into individual species and proper account is taken of the toroidal geometry in simulating neutrals, some improvement can be made in simulating the anomalous detachment behaviour seen at the outer target o ...
We report on a first-principles investigation of the structural and vibrational properties of vitreous germania (v-GeO2). Our work focuses on a periodic model structure of 168 atoms, but three smaller models are also studied for comparison. We first carry ...
A photoacoustic sensor has been developed for trace-gas monitoring using a near-infrared semiconductor laser emitting in the 2ν3 band of methane at 1.65 μm. The apparatus was designed for on-line process control in the manufacturing of the novel low-water- ...
The state-resolved reactivity of CH4 in its totally symmetric C-H stretch vibration (nu(1)) has been measured on a Ni(100) surface. Methane molecules were accelerated to kinetic energies of 49 and 63.5 kJ/mol in a molecular beam and vibrationally excited t ...
Spectra of jet-cooled methanol in the overtone and combination region from 5000 to, 14000 cm(-1) have been obtained by means of infrared laser-assisted photofragment spectroscopy. Many of the observed features are assigned to combination bands of the type ...
Metal cation-acetylene complexes (M = V, Fe, Co, Ni) are produced in mol. beams and studied with IR photodissocn. spectroscopy in the C-H stretching region. Each complex has two vibrational bands corresponding to the sym. and asym. stretches of acetylene t ...
We present a study of the C-H and C-N vibrational modes of acetonitrile molecules at the interface between the bulk liquid and a gold film using both time and frequency domain femtosecond sum frequency generation. Acetonitrile is adsorbed on the gold surfa ...
We describe a microwave-optical double resonance experiment designed for Stark effect measurements on molecules in excited vibrational energy levels of ground electronic states. This technique, which employs pulsed laser excitation and laser induced fluore ...
We introduce mixed Wannier-Bloch functions for studying electronic and vibrational spectra of periodic systems. These functions carry both spatial localization and limited spectral broadening, thereby combining the advantages of descriptions based on energ ...