Determination of e ω , e e x ω , e B , and e α using potential energy functions for heteronuclear diatomic molecules via spreadsheet program

Journal of the Iranian Chemical Research

مقاله 3، دوره 2، شماره 2، شهریور 2009، صفحه 95-109   

نویسنده

Saleh Bagheri^*

Department of Physical & Theoretical Chemistry, Faculty of Chemistry, Islamic Azad University, Tehran North Branch, Tehran 19936-53171, Iran

چکیده

In order to represent the potential energy function over the whole range of R, many potential
energy functions have been proposed. In the present paper, we employ many potential energy
functions, to use Numerov method for solving the nuclear Schrödinger equation for the IF
molecule, as an example of a heteronuclear diatomic molecules. Then we determine the
spectroscopic constants e
ω , e e x ω , e B , and e
α of the IF molecule from vibrational and vibrationrotation
levels obtained from solution of the nuclear Schrödinger equation. Finally, by
comparison of obtained values with the experimental ones, their accuracy rate is determined as
well as their deviation percentages from experimental values.

کلیدواژه‌ها

Spectroscopic constants؛ Potential energy functions؛ Heteronuclear diatomic molecules

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