Theoretical Spectroscopic Study for Some Diatomic Molecules

Main Article Content

Adil Neama Ayyash

Abstract

      In this work, four electronic states ( ,   , and   ) of some diatomic molecules (InF and InCl) was studied by TD-DFT with energy represented by the exchange-correlation energy. The SAOP/ATZP model was applied here to determine all parameters (re, Be, De, , , Te , and were determined to creation reliable values for electron spectroscopy. Also, another set of this calculation has been used represented by two theoretical models: ATZP and et-QZ3P-xD model. Therefore these theoretical models for (   and   , and   ) of the molecules have been compared with many values, theoretical and experimental values,  and appear convergence in values with simple error %. Our results showed that the TD-DFT with basis set in the present work is important for the estimation of spectroscopic parameters and constants for our molecules and the ATZP model is very close to et-QZ3P-xD model in all electronic states for InF and InCl molecules except some of the constants such as (Be).


 

Article Details

How to Cite
AYYASH, Adil Neama. Theoretical Spectroscopic Study for Some Diatomic Molecules. Ibn AL- Haitham Journal For Pure and Applied Science, [S.l.], v. 30, n. 2, p. 25-33, sep. 2017. ISSN 2521-3407. Available at: <http://jih.uobaghdad.edu.iq/index.php/j/article/view/1450>. Date accessed: 26 aug. 2019.
Section
physics