Temperature dependence of the intensity of the vibration-rotational absorption band ν2 of H2O trapped in an argon matrix

Abstract

Using two sets of effective rotational constants for the ground (000) and the excited bending (010) vibrational states the calculation of frequencies and intensities of vibration-rotational transitions for J″=0−2; and J′=0−3; was carried out in frame of the model of a rigid asymmetric top for temperatures from 0 to 40K. The calculation of the intensities of vibration-rotational absorption bands of H2O in an Ar matrix was carried out both for thermodynamic equilibrium and for the case of non-equilibrium population of para- and ortho-states. For the analysis of possible interaction of vibration-rotational and translational motions of a water molecule in an Ar matrix by 3D Schrödinger equation solving using discrete variable representation (DVR) method, calculations of translational frequencies of Н2О in a cage formed after one argon atom deleting were carried out. The results of theoretical calculations were compared to experimental data taken from literature.