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

The precise knowledge of vibrational spectra would allow detecting small amounts of these materials by means of spectroscopic methods. The results of the investigation of the vibrational spectra of trinitrotoluene and 2,4,6-trinitrophenol molecules were published in our previous paper, where we investigated the normal state of the molecules. In this paper we present the investigation results of the trinitrotoluene and trinitrophenol molecules conformer's with C(1) and Cs symmetry. We analyzed the potential surfaces and vibration spectra by means of ab initio quantum chemical calculations using basis of Gaussian functions and GAMESS package. Calculations were performed at the Hartree-Fock level and with account of the electron correlation. Personal computers clusters necessary for such investigations were made and SCore parallel environment was used.