Elsevier

Chemical Physics Letters

Volume 334, Issues 4–6, 9 February 2001, Pages 381-386
Chemical Physics Letters

Can NO2+ exist in bent or cyclic forms?

https://doi.org/10.1016/S0009-2614(00)01447-0Get rights and content

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.

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Acknowledgements

This work has been partly supported by the MSU Intramural Research Grant Program (the New Faculty, Science and Engineering Award received by P.P.).

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