Cristina Puzzarini

TL;DR: In this article, the relaxation rate dependence on molecular speed has been computed employing the Robert-Bonamy semiclassical theory and it is inferred that optical diffusion rates are much lower than the kinetic diffusion rate, a conclusion well supported from the comparison of optical and Lennard-Jones radii.

TL;DR: In this paper, the ground state potential energy surface for HCO+ has been investigated theoretically, where a large fraction of the electron correlation is included by multi reference internally contracted configuration interaction from CASSCF reference wavefunctions using large orbital expansions.

TL;DR: By combining rotational spectroscopy in supersonic expansion with the capability of state-of-the-art quantum-chemical computations in accurately determining structural and energetic properties, the genuine nature of a sulfur-sulfur chalcogen bond between dimethyl sulfide and sulfur dioxide has been unveiled in a gas-jet environment free from collision, solvent and matrix perturbations.

TL;DR: It is demonstrated that an accuracy of 1 kHz, or even better (i.e., an accuracy better than 1 part in 10(9)), and a frequency resolution of 50 kHz can be routinely obtained in the THz region, which allows sub-Doppler resolution to be exploited in this frequency region.

TL;DR: In this paper, the authors reported structures and spectroscopic properties for the linear XAuC (X = F, Cl, Br, I) series of molecules and their related diatomic species at a high level of accuracy.