title: Theoretical study of the double Renner effect for A2Pi MgNC/MgCN: higher excited rovibrational states.
abstract: The authors report here the implementation of a newly developed, highly efficient matrix diagonalization routine in the DR program [T. E. Odaka et al., J. Mol. Struct. 795, 14 (2006)]. The DR program solves the rovibronic Schrodinger equation for a triatomic molecule with a double Renner effect, i.e., with two accessible linear arrangements of the nuclei at which the electronic energy is doubly degenerate. With the new routines, the authors can extend the DR calculations of rovibronic energies for A 2Pi MgNC/MgCN by considering a much larger set of rovibronic states, in particular, states at higher J values, than the authors were able to access previously.
authors.affiliation: Department of Chemistry, Faculty of Mathematics and Natural Sciences, University of Wuppertal, D-42097 Wuppertal, Germany.
authors.forename: Tina Erica
authors.initials: TE
authors.lastname: Odaka
authors.forename: Vladlen V
authors.initials: VV
authors.lastname: Melnikov
authors.forename: Per
authors.initials: P
authors.lastname: Jensen
authors.forename: Tsuneo
authors.initials: T
authors.lastname: Hirano
authors.forename: Bruno
authors.initials: B
authors.lastname: Lang
authors.forename: Peter
authors.initials: P
authors.lastname: Langer