Variational calculation of the vibronic spectrum in the X2Пu electronic state of C6-

Abstract

A variational approach for ab initio handling of the Renner–Teller effect in six-atomic molecules with linear equilibrium geometry is elaborated. A very simple model Hamiltonian suitable for the description of small-amplitude bending vibrations in Π electronic states of arbitrary spin multiplicity was employed. The computer program developed within the framework of the present study was tested on the example of the X 2Πu state of C6 –. The results are compared with those generated in corresponding perturbative calculations. [Project of the Serbian Ministry of Education, Science and Technological Development, Grant no. 172040]

Keywords

• Renner-Teller effect
• ab initio calculations
• variational approach
• C6-