State-resolved gas-surface reactivity of methane in the symmetric C-H stretch vibration on Ni(100)
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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- ...
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 ...
In this work, the state-resolved reactivity of methane excited to different C-H stretch vibrations have been measured on a Ni(100) surface. Two kinds of experiments have been performed. In the first series of experiments, we have measured the reactivity of ...
State-selected spectra of the OH stretch overtones of methanol in the range of upsilon(1) = 3-8 reveal spectral splittings and broadenings that result from vibrational couplings within the molecule. We employ a two-color excitation technique in which an in ...
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 ...
A model structure of vitreous silica, for which the vibrational frequencies and eigenmodes were calculated from first principles, is used to investigate vibrational amplitudes. Calculated mean-square displacements for oxygen and silicon atoms are obtained ...
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 ...
Using a first-principles density functional approach, we calculate the first-order Raman intensities of alpha -quartz. The dynamical charge tensors, vibrational frequencies and eigenmodes, and polarizability tensors are obtained within a perturbational app ...
We report state resolved sticking coefficients for highly vibrationally excited CH4 on Ni(100) at well-defined kinetic energies in the range of 12-72 kJ/mol. Incident methane molecules are prepared by pulsed laser radiation in single rovibrational levels o ...
We analyze the principal vibrational spectra of vitreous GeO2 and derive therefrom structural properties referring to length scales beyond the basic tetrahedral unit. We generate a model structure that yields a neutron structure factor in accord with exper ...