Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27078
Abstract: Argon compounds play an important role in the mass spectrometry with inductively coupled plasma and other applications. At the same time, there is a little knowledge of their electronic terms and thermodynamic functions due to… read more here.
Keywords: interaction potentials; initio calculations; thermodynamic functions; calculations interaction ... See more keywords
Size consistency and counterpoise correction in explicitly correlated calculations of interaction energies and interaction-induced properties
Sign Up to like & getrecommendations! Published in 2019 at "Physical Review A"
DOI: 10.1103/physreva.99.032712
Abstract: Explicitly correlated calculations of interaction energies with wave functions that include all interparticle distances have suffered so far from the lack of size-consistency resulting from the difficulty to define monomer energies corresponding to the applied… read more here.
Keywords: interaction energies; interaction induced; explicitly correlated; interaction ... See more keywords