Lowest electronic states of Na3+

✍ Scribed by Gwang-Hi Jeung; Michel Broyer; Pierre Labastie

• Publisher: Elsevier Science
• Year: 1990
• Tongue: English
• Weight: 553 KB
• Volume: 165
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(90)87028-p

✦ Synopsis

All electronic states of Nag dissociating into 2Na( 3s) + Na+ are calculated in full valence CI using a flexible basis set. D, of the ground state ( 'A; ) is 1.376 eV with respect to Na, (X 'Z : ) + Na +. The adiabatic potential energy surfaces show that the static Jahn-Teller effect is much stronger in Na: than in Na3. The first excited degenerate states ('E' ) lead to linear 'Z$ and acuteangle 'A, geometries. These states are stable with respect to dissociation into Na, (X 'Et) +Na+. The other three states made from 2Na(3s) tNa+ are repulsive. Among the molecular states which can be made from Na(3s) tNa(3p)+Na+, only the 'Ai state is reasonably stable (&=0.958 eV) with respect to dissociation into Naz(a 'II,) +Na+. The two Jahn-Teller partner states of 2 'E' arc very weakly bound. The wavefunctions of these states are analyzed.