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: email@example.com
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.
DFT method, quantum-chemical calculations, molecular structure, N2O5.