Abstract:Recebido em 8/6/12; aceito em 5/9/12; publicado na web em 24/1/13 THEORETICAL STUDY OF THE ELECTRONIC STRUCTURE AND THE LASER INDUCED DYNAMICS OF THE HCl MOLECULE. Potential energy and dipole moment curves for the HCl molecule were computed. Calculations were performed at different levels of theory (DFT, MRCI). Spectroscopic properties are reported and compared with experimental data, for validating the theoretical approaches. Interaction of infrared radiation with HCl is simulated using the wave packet formal… Show more
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