Can NO2+ exist in bent or cyclic forms?

Autor:	R Burcl, Piotr Piecuch, Julius Gy. Papp, M.A. Zamora, Imre G. Csizmadia, András Perczel, Pál Császár, B Penke, Ödön Farkas, Anna K. Füzéry, L.L. Torday
Rok vydání:	2001
Předmět:	Computational chemistry Chemistry Ab initio quantum chemistry methods Molecular vibration Triatomic molecule Saddle point Bent molecular geometry General Physics and Astronomy Linear molecular geometry Physical and Theoretical Chemistry Molecular physics Bond-dissociation energy Basis set
Zdroj:	Chemical Physics Letters. 334:381-386
ISSN:	0009-2614
DOI:	10.1016/s0009-2614(00)01447-0
Popis:	Calculations of NO 2 + 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 C 2V 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 C 2V structure (∠ONO=45°) exhibited a large imaginary vibrational frequency along the asymmetric stretching (B 2 ) mode, indicating its saddle point nature.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::c0a8575277a5ba10eec2317934a3f179 https://doi.org/10.1016/s0009-2614(00)01447-0 Zobrazit plný text záznamu Full Text from ScienceDirect