Institution
- Name: Technisque Universitat Munchen: Theoretische Chemie
- Address: Lehrstuhl für Theoretische Chemie Technische Universität München Lichtenbergstraße 4, D-85747 Garching Germany
- Project Proposal Date: 2009-07-28
Abstract:
The Janhn Teller (JT) coupling of the degenerate E state by the degenerate vibrational e mode is studied for Td systems. JT coupling terms are derived up to six order by symmetry considerations.The aim of this stdy is to find higher oder JT parameters within an inspection of the complete active space (CASSCF) adiabatic potential energy surfaces in the e coordinates of the P4+ E state.For teh calculations we will use MOLPRO package. The fitting of the adiabatic eingenvalues with the obtained expression 2*2 diabatic potential matrix permits us to extract Jt copling parameters. For it its necessary to computed an extense potential surface in the e coordinate.