ARE AB INITIO QUANTUM CHEMISTRY METHODS ABLE TO PREDICT VIBRATIONAL STATES UP TO THE DISSOCIATION LIMIT FOR MULTI-ELECTRON MOLECULES CLOSE TO SPECTROSCOPIC ACCURACY?
Date
Journal Title
Journal ISSN
Volume Title
Publisher
Abstract
The aim of the study was to explore the limits of initio methods towards the description of excited vibrational levels up to the dissociation limit for molecules having more than two electrons. To this end a high level {\it ab initio} potential energy function was constructed for the four-electron LiH molecule in order to accurately predict a complete set of bound vibrational levels corresponding to the electronic ground state. It was composed from: a) an {\it ab initio} non-relativistic potential obtained at the MR-CISD level including size-extensivity corrections and quintuple-sextuple
Description
Author Institution: Eotvos Lorand University, Budapest, Hungary; Slovak University of Technology, Trnava, Slovak Republic; Reims University, Reims, France