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Ionized van der Waals systems: Structure and interactions
Author(s) -
Zülicke L.,
Ragnetti F.,
Neumann R.,
Zuhrt Ch.
Publication year - 1997
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1997)64:2<211::aid-qua8>3.0.co;2-z
Subject(s) - van der waals force , chemistry , trimer , diatomic molecule , multireference configuration interaction , atomic physics , degrees of freedom (physics and chemistry) , potential energy , atom (system on chip) , van der waals molecule , molecule , basis set , computational chemistry , physics , quantum mechanics , density functional theory , dimer , organic chemistry , computer science , embedded system
Ions of molecular complexes with internal interactions partly ofvan der Waals type differ significantly from their neutral parent speciesin binding, structure, and dynamics. Information about such systems isstill rather scarce, both experimentally and theoretically. The articlediscusses some aspects of the present knowledge concerning cationic dimersand trimers of the type Rg n M + with Rgdenoting a rare‐gas atom, and M, either a (diatomic) molecule or a rare‐gasatom, in comparison with the neutral counterparts. In some more detail,potential energy surfaces (PESs) for the six lowest electronic states ofArHCl + are reported, as obtained from multireference CIcalculations with an extended Gaussian AO basis set. From the PESs,structural, energetical, and dynamical features are derived. For thecationic argon trimer Ar 3 + in the electronicground state, a detailed analysis of the PES, the mode couplings, and theclassical internal dynamics is carried out, leading to a consistent pictureof a floppy molecular aggregate with rapid energy exchange between internaldegrees of freedom and early onset of classical chaos with increasingenergy. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 64 : 211–222, 1997