Teoret. i eksperim. khimiya. 2007. Vol.43 No. 1. p. 5863
QuantumChemical DFT Calculations
of N_{2}O_{5} 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. Email: sti@sti.lg.ua
The energy equivalence of molecular structures of N_{2}O_{5} with C_{s} and C_{2} symmetry was shown by quan
tumchemical method of density functional theory DFT/B3LYP with use of the basis 6311++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 N_{2}O_{5} molecule. On the basis of a comparison
of the calculated and experimental vibrational spectra of N_{2}O_{5} it is assumed, that the dinitrogen pentoxide
in the gas represents the equiproportion mixture of the N_{2}O_{5} molecules with C_{s} and C_{2} symmetry, and in
the solid phase the N_{2}O_{5} is characterized by molecular structure of the C_{s} symmetry.
Key word:
DFT method, quantumchemical calculations, molecular structure, N_{2}O_{5}.
