Ab initio Study of Low Energy States of Sodium Iodide(NaI)

                 

Principal Investigator

Won Kim

Department of Physics and Mathematical Physics

Faculty of Science

University of Adelaide

Co-Investigators

Lee Torop

Department of Physics and Mathematical Physics

Faculty of Science

University of Adelaide

Projects

g93 - PC

Theoretical calculations of the two lowest electronic
states of NaI are performed to obtain the estimates
of the ionic and the atomic dissociation energies.
 
             

   
             
                 

What are the results to date and the future of this work?

Electronic energy values of the two lowest states of NaI were calculated for several large values (up to 600 angstrom) of internuclear distance. It could be observed that the ground electronic state of NaI is described as two neutral ground state atoms Na and I, while the first excited state of the same symmetry consists of the ground state positive Na ion and the ground state negative I ion.

From the calculated energy values, the ionic and the atomic dissociation limits could be estimated.

What computational techniques are used?

A quantum chemistry calculation package MOLPRO was used for our calculations. State-averaged CASSCF(Complete Active Space Self Consistent Field) calculations were followed by MRSDCI(Multi Reference Singly and Doubly excited Configuration Interaction) calculations to obtain the electronic wavefunctions and their energies for the two states.

                 
Appendix B -