Author/Authors :
Füzéry، نويسنده , , A.K and Burcl، نويسنده , , R and Torday، نويسنده , , L.L and Csلszلr، نويسنده , , P and Farkas، نويسنده , , O and Perczel، نويسنده , , A and Zamora، نويسنده , , M.A and Papp، نويسنده , , J.G and Penke، نويسنده , , B and Piecuch، نويسنده , , P and Csizmadia، نويسنده , , I.G، نويسنده ,
Abstract :
Calculations of NO2+ at HF, CBS-4, CASSCF, MBPT(2), MBPT(3), and MBPT(4) theory levels, using 3-21G and 6-31G(d) basis sets, found two C2V structures along with the linear geometry. Computations using MBPT(2) and CCSD(T) approaches and the aug-cc-pvtz basis set confirmed these results. Harmonic vibrational frequency calculations, performed with MBPT(2) and CCSD(T) theories, indicated that the linear structure was the global minimum while one of the bent structures (∠ONO=80°) was a higher energy local minimum. The second C2V structure (∠ONO=45°) exhibited a large imaginary vibrational frequency along the asymmetric stretching (B2) mode, indicating its saddle point nature.
