Determination of e ω , e e x ω , e B , and e α using potential energy functions for heteronuclear diatomic molecules via spreadsheet program
Subject Areas : Journal of the Iranian Chemical Research
Saleh Bagheri
1
(Department of Physical & Theoretical Chemistry, Faculty of Chemistry, Islamic Azad University, Tehran
North Branch, Tehran 19936-53171, Iran)
Keywords: Spectroscopic constants, Potential energy functions, Heteronuclear diatomic molecules,
Abstract :
In order to represent the potential energy function over the whole range of R, many potentialenergy functions have been proposed. In the present paper, we employ many potential energyfunctions, to use Numerov method for solving the nuclear Schrödinger equation for the IFmolecule, as an example of a heteronuclear diatomic molecules. Then we determine thespectroscopic constants eω , e e x ω , e B , and eα of the IF molecule from vibrational and vibrationrotationlevels obtained from solution of the nuclear Schrödinger equation. Finally, bycomparison of obtained values with the experimental ones, their accuracy rate is determined aswell as their deviation percentages from experimental values.
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