Potential energy curves for ground and excited states of NaLi from ab initio calculations with effective core polarization potentials

✍ Scribed by I. Schmidt-Mink; W. Müller; W. Meyer

• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 693 KB
• Volume: 112
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(84)85005-8

✦ Synopsis

Sixteen low-lying electronx states of NaLi arc investigated by SCF/~alence CI calculations including core polarization effects by means of an effective potential. Spectroscopic constants arc obtained with estimated uncertainties of AR, G 0.01 A, awe E 0.6 cm-' and nD, < 80 cm-' _ f-rom a comparison of experimental and theoretical G(U) values, WC suggest a ground-state dissociation energy of 7093 f 5 cm-'. Using our rovibrational energies and recently measured excitation lines. V.C are able to improve the 7', values and dissociation energies of tivc elcitcd states to an accuracy of 28 cm-'.