Theoretical Investigation of Electronic Structure and Vibrational Spectra of Conformers of Trinitrotoluene

The computational quantum chemistry helps us to determine, calculate, and study new concepts, compounds, reactions and mechanisms. Such way is very useful with compounds that require exceptionally care in their handling, such as explosives. Computational quantum chemistry is the ground of molecular modeling, on prediction the behavior of individual molecules within a chemical system. The molecular modeling let us to obtain the molecular characteristics comparable with experimental date. Also the precise knowledge of vibrational spectra would allow detecting small amounts of explosive materials by means of spectroscopic methods. The paper presents an investigation results of potential surfaces and vibrational spectra of 2,4,6-trinitrotoluene molecule conformers (C-1 and Cs symmetry) by means of ab initio quantum chemical calculations using Gaussian basis functions using GAMESS package [2]. Calculations where performed at Hartree-Fock level and with account of electron correlation. Personal computers clusters necessary for such investigations were made and SCore parallel environment was used [3].