Can NO2+exist in bent or cyclic forms?

  • Füzéry A
  • Burcl R
  • Torday L
 et al. 
  • 1

    Readers

    Mendeley users who have this article in their library.
  • 3

    Citations

    Citations of this article.

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 C2Vstructures 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 C2Vstructure (∠ONO=45°) exhibited a large imaginary vibrational frequency along the asymmetric stretching (B2) mode, indicating its saddle point nature. © 2001 Elsevier Science B.V.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

  • A. K. Füzéry

  • R. Burcl

  • L. L. Torday

  • P. Császár

  • O. Farkas

  • A. Perczel

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free