Ab-initio quantum chemical calculations for vibrational and rotational spectroscopy

Abstract

Highly correlated ab initio methods can be employed for the spectroscopic characterization of new molecular species, uncharacterized isotopic varieties of well-known molecules, or for determining new properties. These ¿pure theoretical methods¿ are especially useful for the study of species which treatment at the laboratory level is ¿tricky¿. Always, they can be used to help the assignments of spectra. Some physical environments, such us the gas phase astrophysical bodies, the terrestrial and planetary atmospheres or many biological systems, are sources of new molecules not full characterized [1].