Low-lying electronic states of Li2+ and Li2−

✍ Scribed by Daniel D. Konowalow; James L. Fish

• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 372 KB
• Volume: 104
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(84)80197-9

✦ Synopsis

Potential curves for the eight lowest-lying electronic states of Li~ and the two lowest-lying states of Li~ are obtained by valence configuration calculations which utilize an effective core potential. The calculated ionization potential of the ground state of Li 2 is found to be 5.16 eV and its electron affinity is 0.429 eV. Both values are in excellent agreement with recent experimental values and with values deduced from other high quality ab initio quantum mechanical treatments. When our .÷ potential curve for the L12 (1 2 :~) state is corrected for the core-valence correlation error we obtain spectroscopic constants which agree nicely with the experimental values of Bernheim, Gold and Tipton (BGT). For example, we find D e = 10460 -+ 140 cm -1 while BGT report D e = 10469 +-6 cm -1.