Fernandez-Torre D, Escribano R, Herrero V J, Maté B, Moreno M A, Ortega I K
Instituto de Estructura de la Materia (CSIC), Serrano 123, 28006 Madrid, Spain.
J Phys Chem B. 2005 Sep 29;109(38):18010-7. doi: 10.1021/jp0517899.
The theoretical infrared refractive indices of two systems related to atmospheric research, nitric acid (NA) and nitric acid monohydrate (NAM) crystals, have been computed using a methodology based on first-principles. The effects of lack of coherence in the infrared beam in RAIR and transmission spectra have also been treated using a model based on classical optics. The optical constants of NA crystals are presented for the first time; the results on NAM are compared to empirical values previously published with good general agreement. With the optical constants of NA, polarized reflection-absorption infrared spectra are predicted and compared to experimental spectra recorded also for the first time, for a set of varying film thickness. The global agreement is satisfactory. The effects of a number of experimental factors in transmission spectra of NAM are assessed, in an attempt to explain observed differences among experimental spectra. It is concluded that the spectral disparities are probably due to differences in the nature of the samples.
