Excited-state absorption spectra have been determined for the lowest excited state of three complexes of Ir(III) which contain combinations of 2,¿'-bipyridine (bpy) and the ortho-metalating ligands 2-phenylpyridine (ppy) and benzo [h] quinoline. The two complexes containing bpy, Ir(ppy)2(bpy)+ and Ir(bzq)2(bpy)+, have similar excited-state absorption spectra which consist
A combination of quantum calculations and Monte Carlo methods is used to predict the infrared absorption spectrum of the water monomer, water dimer and the pure liquid. Full quantum calculations using internal coordinates are used to fit three Morse oscillators to the fundamental and overtone vibrations of the water monomer. This intramolecular potential is then combined with an accurate intermolecular surface to calculate the dimer spectrum from a normal mode analysis and from classical trajectory studies. The liquid state spectrum is obtained using a Monte Carlo simulation program together with a sequence of normal mode analyses of representative molecular configurations. Results are in good agreement with available experimental data suggesting that the potential energy surfaces used are reasonably accurate.
A newly constructed crossed molecular beam apparatus and tunable infrared laser system is described. The Doppler effect has been used to measure the narrow velocity distribution in a molecular beam formed from a free jet expansion and to study the translational relaxation which occurs downstream of the nozzle orifice. In addition a laser-crossed molecular beam experiment is described which is designed to measure the rotational and vibrational state dependence of the total scattering cross section of hydrogen fluoride with helium.
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