0181289 - UFCH-W 20010211 RIV NL eng J - Journal Article
Paidarová, Ivana - Gadea, F. X.
Accurate ab initio Calculation of Potential Energy Curves and Transition Dipole Moments of the Xe₂⁺ Molecular Ion.
Chemical Physics. Roč. 274, č. 1 (2001), s. 1-9. ISSN 0301-0104. E-ISSN 1873-4421
R&D Projects: GA ČR GA203/00/1025; GA ČR GA203/01/1274
Institutional research plan: CEZ:AV0Z4040901
Keywords : potential energy curves * vibrational energies * spectroscopical constants
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.957, year: 2001

A complete set of accurate ab initio data is produced for the low-lying electronic states of Xe2+ using a coupled cluster approach (RHF-RCCSD-T), accurate relativistic effective core potentials and an extended basis set. This set of data can be useful for spectroscopical studies and for modeling of the dynamics of Xe_n+ clusters. The spin-orbit coupling is included through a semiempirical treatment. The spectroscopic constants are in very good agreement with experimental results.
Permanent Link: http://hdl.handle.net/11104/0077871