Determination of Physical and Thermal Properties of Triiodosilane by Semi-empirical Approach

Abstract

WINMOPAC 7.21 and the MNDO-PM3 software are two semi-experimental theoretical programs used in this work to analyze the thermal and physical properties of the SiI₃H molecule. After adjusting the Si-H bond's length to satisfy the minimal formation energy at standard temperature (298 K), Reaction characteristics such as electronegativity, molecular hardness, electronic affinity, and ionization potential – which equaled 6.912779 eV, 3.37808 eV, 3.534699 eV, and 10.290859 eV – as well as the HOMO-LUMO energy gap were estimated in order to better understand the nature and reactivity of the molecule. Furthermore, an estimate of the molecule's thermal properties was made.