Modelling of Krn+ Clusters (n = 2 - 20) I. Structures and Energetics

0181741 - UFCH-W 20030178 RIV NL eng J - Článek v odborném periodiku
Kalus, R. - Paidarová, Ivana - Hrivňák, D. - Paška, P. - Gadea, F. X.
Modelling of Krn+ Clusters (n = 2 - 20) I. Structures and Energetics.
Chemical Physics. Roč. 294, č. 2 (2003), s. 141-153. ISSN 0301-0104. E-ISSN 1873-4421
Grant CEP: GA ČR GA203/00/1025; GA ČR GA203/01/1274
Výzkumný záměr: CEZ:AV0Z4040901
Klíčová slova: cluster modelling * rare-gas ions * an initio potential
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 2.070, rok: 2003

Accurate potential energy curves are calculated for the ionic krypton dimer using a coupled cluster approach (RHF-RCCSD-T), relativistic effective core pseudopotential and an extended basis set. The spin-orbit coupling is included through a semi-empirical treatment. The spectroscopic constants for Kr2+ are in excellent agreement with the available experimental results. These ab initio results served for the construction of diatomics-in-molecules models describing the Krn+ cluster ions (n = 3 - 20). Charge localization, energy and structures, as well as evaporation energies are addressed for a wide range of cluster size and compared to recent experimental and theoretical data.
Trvalý link: http://hdl.handle.net/11104/0078264