Configuration interaction calculation of the potential curves for the C3 molecule in its ground and lowest-lying Πu states

✍ Scribed by J. Perić-Radić; J. Römelt; S.D. Peyerimhoff; R.J. Buenker

• Publisher: Elsevier Science
• Year: 1977
• Tongue: English
• Weight: 648 KB
• Volume: 50
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(77)80197-8

✦ Synopsis

Lehruuhl firr 77worctische Chcrruc, Gcsurntizoc~~sciru( Wppertal. D-5600 rVuppertaI-Elhcrfef~. tiermany

KcLcivctl 24 hlsy 1977 Ab initio SCF dntl CI calculations arc reported for the C3 molcculc using a basis set of doublc-rcta plus polanzation quality. Potcntinl curvc5 arc obt.Grcd for tlrc cyrnrnctric stretch and bending and antisymmetric stretch vIbrationa coordinatcb for the ground nrtd 3rru -1 ng 3** 17u excited states of this system in order to calculate the intensity distributions for the associated clcctronic traxitions.

7?1c calculated To value for the '[I,, + 2 * + Zg transition of 3.03 cV is in quite good agrccrucnt will: ihc Iocation of the origin of the 4050 ,9 (3.06 cV) band syyctcm in C J, confirming its previous assignmcnt to this electronic tranvtlon; the hfetimc of the 'II,, upper 5tutc: is also obtained in the CI trcatmont. A v.11~ of 2.04 cV is cakuldtcd for the iorraponding 3rI u + % t ~g origin, which result in turn suggests that the weak fcaturc starting at 2. IO cV (5900 A) \houId bc asrgncd thcrcto.