Theoretical electronic structure of the lowest-lying states of the LaI molecule

✍ Scribed by F. Taher-Mansour; A.R. Allouche; M. Aubert-Frécon

• Book ID: 104151844
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 161 KB
• Volume: 221
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1016/s0022-2852(03)00151-6

✦ Synopsis

CAS-SCF/MRCI calculations have been performed for 11 molecular states in the representation 2Sþ1 K ðþÞ (neglecting spin-orbit effects) for the molecule LaI. The corresponding 25 molecular states in the representation X ðþ=ÀÞ (including spin-orbit effects) have been calculated using a semi-empirical spin-orbit pseudopotential built-up for lanthanum. Calculated potential energy curves and spectroscopic constants are reported, to the best of our knowledge they are the first ones from ab initio methods for this molecule.