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Teoret. i eksperim. khimiya. 2007. Vol.43 No. 1. p. 58-63

Quantum-Chemical DFT Calculations
of N2O5 Molecular Structure in the Gas and Solid Phases


I. I. Zaharov, A. I. Kolbasin, O. I. Zaharova,
I. V. Kravchenko, V. I. Dyshlovoj

Volodymyr Dal East Ukrainian National University, Severodonetsk Technological Institute
Prosp. Radyansky, 59а, Severodonetsk 93400, Luganska Obl., Ukraine. E-mail: sti@sti.lg.ua

The energy equivalence of molecular structures of N2O5 with Cs and C2 symmetry was shown by quan- tum-chemical method of density functional theory DFT/B3LYP with use of the basis 6-311++G(3df). The calculated vibration frequencies follow, that both equilibrium geometries characterize the real minima of potential energy and correspond to stationary states of the N2O5 molecule. On the basis of a comparison of the calculated and experimental vibrational spectra of N2O5 it is assumed, that the dinitrogen pentoxide in the gas represents the equiproportion mixture of the N2O5 molecules with Cs and C2 symmetry, and in the solid phase the N2O5 is characterized by molecular structure of the Cs symmetry.

Key word DFT method, quantum-chemical calculations, molecular structure, N2O5.