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

• Authors: V. Kleiza , S. Bekešienė
• Languages of publication: EN

Abstracts

EN

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.

Keywords

EN

31.15.A-; 33.20.Tp

Discipline

• 31.15.A-: Ab initiocalculations
• 33.20.Tp: Vibrational analysis

• Publisher: Institute of Physics, Polish Academy of Sciences
• Journal: Acta Physica Polonica A
• Year: 2011
• Volume: 119
• Issue: 2
• Pages: 189-192

Dates

published

2011-02

Contributors

author

V. Kleiza

• Kaunas University of Technology, Klaipėdos str. 1, LT-35209 Panevėžys, Lithuania

author

S. Bekešienė

• Gen. J. Žemaitis Lithuanian Military Academy, Šilo str. 5A, LT-10322 Vilnius, Lithuania

References

• 1. S. Bekesienė, V. Kleiza, J. Tamuliene, in: Proc. 3rd Int. Workshop ITELMS'2008, Eds. Z. Bazaras, V. Kleiza, Panevezys (Lithuania) 2008, p. 7
• 2. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, J.A. Montgomery Jr, J. Comput. Chem. 14, 1347 (1993)
• 3. Y. Ishikawa, H. Tezuka, A. Hori, S. Sumimoto, T. Takahashi, F. O'Carroll, H. Harada, in: Proc. 5th Annual Linux Expo, 1999, p. 55
• 4. N.I. Golovina, A.N. Titkov, A.V. Raevskii, L.O. Atovmyan, J. Solid State Chem. 113, 229 (1994)
• 5. P.C. Chen, S.C. Tzeng, J. Mol. Struct. (Theochem) 467, 243 (1999)
• 6. E.N. Duesler, J.H. Engelmann, D.Y. Curtin, I.C. Paul, Cryst. Struct. Commun. 7, 449 (1978) %

Identifiers

DOI

10.12693/APhysPolA.119.189