Modelling of Krn+ clusters (n=2–20). I. Structures and energetics

Autor:	Florent Xavier Gadea, Petr Paška, Daniel Hrivňák, René Kalus, Ivana Paidarová
Rok vydání:	2003
Předmět:	Chemistry Krypton Ab initio General Physics and Astronomy Ionic bonding chemistry.chemical_element Potential energy Pseudopotential Coupled cluster Physics::Atomic and Molecular Clusters Cluster (physics) Physical and Theoretical Chemistry Atomic physics Basis set
Zdroj:	Chemical Physics. 294:141-153
ISSN:	0301-0104
DOI:	10.1016/j.chemphys.2003.07.004
Popis:	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 Kr 2 + are in excellent agreement with the available experimental results. These ab initio results served for the construction of diatomics-in-molecules models describing the Kr n + 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.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::5e344a5299577e4ea4bbf897bc960f9b https://doi.org/10.1016/j.chemphys.2003.07.004 Zobrazit plný text záznamu Full Text from ScienceDirect