Ab Initio Investigation of the ellipsis pi(2)(g) (X(3)Sigma(-)(g), 1(1)Delta(g), 1(1)Sigma(+)(g)) Electronic States of NCN. Study of the Renner-Teller Effect in the 1(1)Delta(g) State

M Peric; M Krmar; J Radic-Peric; M Hanrath

doi:10.1006/jmsp.2000.8222

Ab Initio Investigation of the ellipsis pi(2)(g) (X(3)Sigma(-)(g), 1(1)Delta(g), 1(1)Sigma(+)(g)) Electronic States of NCN. Study of the Renner-Teller Effect in the 1(1)Delta(g) State

J Mol Spectrosc. 2000 Dec;204(2):226-234. doi: 10.1006/jmsp.2000.8222.

Authors

M Peric¹, M Krmar, J Radic-Peric, M Hanrath

Affiliation

¹ Faculty of Physical Chemistry, University of Belgrade, Studentski trg 12-16, Belgrade, 11000, Yugoslavia

PMID: 11148092
DOI: 10.1006/jmsp.2000.8222

Abstract

Large-scale CI calculations are carried out to obtain accurate potential energy surfaces for the ellipsis pi(2)(g) manifold (X(3)Sigma(-)(g), 1(1)Delta(g), 1(1)Sigma(+)(g)) 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)Delta(g) state is studied by means of a perturbative and a variational approach. Results of the present ab initio study confirm explicitly the rho(4) dependence postulated for the splitting of bending potential curves in Delta electronic states at small deviations from linearity. Copyright 2000 Academic Press.