Please use this identifier to cite or link to this item:
https://repositorio.ufba.br/handle/ri/15613
metadata.dc.type: | Artigo de Periódico |
Title: | On the role of charge transfer in the stabilization of weakly bound complexes involving water and hydrogen sulphide molecules |
Other Titles: | Chemical Physics |
Authors: | Pirani, F. Candori, Pietro Mundim, Maria Suely Pedrosa Belpassi, L. Tarantelli, F. Cappelletti, D. |
metadata.dc.creator: | Pirani, F. Candori, Pietro Mundim, Maria Suely Pedrosa Belpassi, L. Tarantelli, F. Cappelletti, D. |
Abstract: | Integral cross section data for collisions of water and hydrogen sulphide molecules with noble gas atoms, measured with the same apparatus under identical conditions and analyzed by exploiting the same potential model, provided a set of internally consistent potential parameters. Their critical comparison is exploited not only to identify those systems where the intermolecular bond is not simply due to the balancing of size repulsion with dispersion and induction attraction, but also to establish the amount of bond stabilization by charge-transfer effects. Such experimental findings are analyzed through extensive and accurate ab initio calculations, addressed at discovering the relevant differences in the basic features of the potential energy surfaces. In particular, we have analyzed in detail the prototype H2S, H2O–Kr systems and found pronounced differences in the dependence of the interaction nature and energy on the relative orientation of the colliding systems. Using the recently proposed charge-displacement analysis we have been able to quantitatively assess charge-transfer effects, which differ significantly in the two systems and exhibit different stereoselectivity. This casts further light on the specificity of water interactions. |
Keywords: | Hydrogen bond Charge transfer |
metadata.dc.rights: | Acesso Aberto |
URI: | http://repositorio.ufba.br/ri/handle/ri/15613 |
Issue Date: | 2012 |
Appears in Collections: | Artigo Publicado em Periódico (FIS) |
Files in This Item:
File | Description | Size | Format | |
---|---|---|---|---|
F. Pirani.pdf | 692,52 kB | Adobe PDF | View/Open |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.