The electronic ground state of the NeAr2+ dication. A complete active space SCF/multi-reference CI study

✍ Scribed by Wolfram Koch; Gernot Frenking; Alberto Gobbi

• Publisher: Elsevier Science
• Year: 1993
• Tongue: English
• Weight: 446 KB
• Volume: 203
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(93)85388-5

✦ Synopsis

The lowest-lying electronic state of the NeA? dication, X 'Z+, has been investigated using accurate ab initio calculations of the complete active space SCF/multireference CI type employing large one-electron basis sets. A rather deep local minimum is found in the potential energy curve with a barrier of 0.81 eV preventing spontaneous dissociation into the Ne'(*P) +Ar+ ('P) separated atom limit, which is 4.46 eV more stable than the metastable NeA? diatomic. Thus, the recently experimentally observed NeArs2+ dication is most probably the ground state ion. This is in sharp contrast to Ne:+ , which is also experimentally known, but since its X 'Z+ electronic ground state potential is purely repulsive must be in a long-lived excited state.