ISSN:
0020-7608
Schlagwort(e):
quantum chemistry
;
weak interactions
;
cationic van der Waals complexes
;
cluster cations
;
potential energy surfaces
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
Ions of molecular complexes with internal interactions partly of van der Waals type differ significantly from their neutral parent species in binding, structure, and dynamics. Information about such systems is still rather scarce, both experimentally and theoretically. The article discusses some aspects of the present knowledge concerning cationic dimers and trimers of the type RgnM+ with Rg denoting a rare-gas atom, and M, either a (diatomic) molecule or a rare-gas atom, in comparison with the neutral counterparts. In some more detail, potential energy surfaces (PESs) for the six lowest electronic states of ArHCl+ are reported, as obtained from multireference CI calculations with an extended Gaussian AO basis set. From the PESs, structural, energetical, and dynamical features are derived. For the cationic argon trimer Ar3+ in the electronic ground state, a detailed analysis of the PES, the mode couplings, and the classical internal dynamics is carried out, leading to a consistent picture of a floppy molecular aggregate with rapid energy exchange between internal degrees of freedom and early onset of classical chaos with increasing energy. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64: 211-222, 1997
Zusätzliches Material:
10 Ill.
Materialart:
Digitale Medien
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