Density functional computations and mass spectrometric measurements. Can this coupling enlarge the knowledge of gas-phase chemistry?
T. Marino; N. Russo; E. Sicilia; M. Toscano Dipartimento di Chimica, Universita’ della Calabria, I-87030 Arcavacata di Rende (CS), Italy
T. Mineva Institute of Catalysis, Bulgarian Academy of Sciences, 1113 Sofia, Bulgaria
Abstract
A series of gas-phase properties of the systems has been investigated by using different exchange-correlation potentials and basis sets of increasing size in the framework of Density Functional theory with the aim to determine a strategy able to give reliable results with reasonable computational efforts.
1 Introduction
The last decade has known an extraordinary and unexpected increase ...
