حساب بعض الخصائص الفيزيائية لجزيئة SeI باستخدام طريقة MNDO/PM3 الشبه تجريبيه

Abstract

In this work some spectroscopic properties for the linear (SeI) molecule , have been studied in the IR-region using the semi-empirical MNDO/PM3 method under equilibrium condition , whene the minimum total energy (- 481.56 eV) and bond length (1. 94 Å) .The fundamental vibrational frequencies for the given modes , for this molecule , have also been studied , graphically representing these modes and describing their intensities with (2D- Contours) and (3D- Isosurface) representations.