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

                 

Principal Investigator

Won Kim

Deptartment of Physics and Mathematical Physics,

Faculty of Science,

University of Adelaide

Despite numerous experiments carried out on the Sodium Iodide(NaI) molecule, understanding the
basic characteristics of the molecule is not yet satisfactory due to the complicated nature of Sodium and Iodine interaction within the molecule and only a few attempts have been made to perform a theoretical investigation. A main objective of this thesis is to carry out a theoretical analysis on NaI using the quantum chemistry computer program called Molpro and obtain a deeper understanding of the molecule.
 

Co-Investigators

     
             

Lee Torop

Deptartment of Physics and Mathematical Physics,

Faculty of Science,

University of Adelaide

           

   
             
                 

Projects

g93 - PC

           
                 

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

Electronic energy values of the four lowest states of NaI over a wide range of internuclear distance - which are called 'potential curves' - were calculated with Molpro using various methods. These potential curves govern the motion of the nuclei within the molecule. The ultimate goal of our research is to use those potential curves to elucidate currently not understood features of the molecule's dynamics and spectra.

Use of PC made the calculations of reasonably high accuracy at the expense of modest time possible. Provided the suggested future changes on the Molpro are in effect, further investigation would produce more meaningful results.

What computational techniques are used?

Molpro is an integrated quantum chemistry calculation package. Its principal use in this project was to calculate electronic energy values for several states of NaI at various internuclear distances.

                 
Appendix B -