Ab Initio Investigation of the … π2g (X3Σ−g, 11Δg, 11Σ+g) Electronic States of NCN. Study of the Renner–Teller Effect in the 11Δg State

✍ Scribed by Miljenko Perić; Marija Krmar; Jelena Radić-Perić; Michael Hanrath

• Publisher: Elsevier Science
• Year: 2000
• Tongue: English
• Weight: 135 KB
• Volume: 204
• Category: Article
• ISSN: 0022-2852
• DOI: 10.1006/jmsp.2000.8222

✦ Synopsis

Large-scale CI calculations are carried out to obtain accurate potential energy surfaces for the . . . g 2 manifold (X 3 ⌺ g Ϫ , 1 1 ⌬ g , 1 1 ⌺ g ϩ ) of electronic states of NCN. Separation of the low-lying singlet states from the triplet ground state is computed in close agreement with the results of a recent photoelectron study by T. R. Taylor, R. T. Bise, K. R. Asmis, and D. M. Neumark [Chem. Phys. Lett. 301, 413-416 (1999)]. Vibronic coupling (Renner-Teller effect) in the 1 1 ⌬ g state is studied by means of a perturbative and a variational approach. Results of the present ab initio study confirm explicitly the 4 dependence postulated for the splitting of bending potential curves in ⌬ electronic states at small deviations from linearity.