Henry Castejon

Solvent effects: 6. A comparison between gas phase and solution acidities

A new ab initio reaction field model has been applied to the calculation of the change in free energy of ionization on going from the gas phase to dimethylsulfoxide solution for a series of weak organic acids. In most cases, the observed change in free energy is reproduced within the experimental uncertainty of the gas phase experimental data.

Ab initio excitation spectrum of the CO-Ar Van der Waals molecule

In the present contribution we performed ab initio calculations at the CCSD(T) level of theory in the framework of the supermolecule approach on the CO-Ar van der Waals (VdW) complex. The interaction energy of the ground CO(X1Σ)-Ar(1S) and excited CO(A1II)-Ar(1S) states and corresponding vertical excitation energies are therefore calculated.