A detailed analysis of the intermolecular interactions in some prototype systems involving rare gas atoms and closed shell ions is presented. Through this analysis, we assess the effectiveness of a model potential recently proposed as an improvement of the Lennard-Jones' one. This has been suggested on the basis of recently available experimental and theoretical information on non-covalent intermolecular interactions. The investigation is extended to systems involving H2O and H2S molecules and also to hydrogen halide di-cations HX2+ (X=F, Cl, Br and I), wherein chemical contributions, essentially charge transfer, are added to the non-covalent components to a varied and interesting phenomenology determined which is possible to be represented within a single unified picture.
Benchmarking a model potential to investigate intermolecular interactions
CANDORI, Pietro;CAPPELLETTI, David Michele;FALCINELLI, Stefano;PIRANI, Fernando;TARANTELLI, Francesco;VECCHIOCATTIVI, Franco
2008
Abstract
A detailed analysis of the intermolecular interactions in some prototype systems involving rare gas atoms and closed shell ions is presented. Through this analysis, we assess the effectiveness of a model potential recently proposed as an improvement of the Lennard-Jones' one. This has been suggested on the basis of recently available experimental and theoretical information on non-covalent intermolecular interactions. The investigation is extended to systems involving H2O and H2S molecules and also to hydrogen halide di-cations HX2+ (X=F, Cl, Br and I), wherein chemical contributions, essentially charge transfer, are added to the non-covalent components to a varied and interesting phenomenology determined which is possible to be represented within a single unified picture.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
