A CI non-empirical pseudopotential calculation of the vertical valence excited states of the iodine molecule

✍ Scribed by Christian Teichteil; Jean Paul Malrieu

• Book ID: 103020188
• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 477 KB
• Volume: 49
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80463-6

✦ Synopsis

The nonempiriclll atomic pscudopotential proposed by Durand and Barth&t has been used, together with the CIPSI algorithm for large scale CI, to calculate the vertical transition energies of the iodine molecule, in a valence extended (double-zeta + d) basis set. All the valence excited states were considered. The mixing of configurations is very important especially for the X$, II,, and II,, symmetries_ The experiment&y known transition energies are cAcuiated within a 1 eV error, despite the lack 07 diffuse orbit& and spin-orbit interaction. Some qualitative Mulliken's estimates are discussed. A new 3X+ state arising from the 10 g CT u -11 au single excitation is predicted in the 9 eV region.