Search results for "kaksiatomiset molekyylit"

Computational investigations on rotational and vibrational spectroscopies of some diatomics in solid environment

2013

In this thesis, spectroscopic and structural properties of homogeneous para-hydrogen crystals and diatomic molecules embedded in rare gas crystals are explored by theoretical means. The agreement with experimental signatures indicates the suitability of the chosen quantum and classical methods to accurately describe the various low-temperature physical and chemical problems investigated at the laser laboratory. A novel explanation of band structures in Raman and IR spectra is given for CO in Ar. Rotational transition rules are found to dictate the spectral broadening of infrared and Raman band structures as a function of temperature. The results show that after photodissociation of matrix-i…