The geometry of the ground state oxygen dimer ion (O2)+2 : T r a n s-planar or rectangular?
- 15 April 1991
- journal article
- letter
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 94 (8) , 5774-5775
- https://doi.org/10.1063/1.460462
Abstract
Ab initio calculations on the O+4 system, at the UMP3/6‐31G* level of approximation show that the electronic ground state of O+4 favors a rectangular geometry (D2h), over a trans‐planar geometry (C2h), with the latter more energetic by 0.54 eV (12.5 kcal mol−1). This result agrees with the conclusions of an ESR study on O+4, but is in disagreement with the conclusions of a complementary IR study.Keywords
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