Theoretical Spectroscopic Study for Some Diatomic Molecules

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Adil Neama Ayyash


      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).


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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: <>. Date accessed: 26 aug. 2019.