Theoretical study of the double Renner effect for à Π2 MgNCMgCN: 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, J. Mol. Struct. 795, 14 (2006)]. The DR program solves the rovibronic Schrödinger 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 à Π2 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. © 2007 American Institute of Physics.