Document Type
Article
Original Publication Date
1999
Journal/Book/Conference Title
The Journal of Chemical Physics
Volume
111
Issue
11
DOI of Original Publication
10.1063/1.478408
Date of Submission
October 2015
Abstract
Potential energy curves of the ground-state N2 molecule and its doublet N−2 anion are calculated at the coupled-cluster level with single and double excitations and with noniterative triples [CCSD(T)] as well as with the multireference averaged-quadratic coupled-cluster (MR-AQCC) method. The N−2 anion is shown to be temporary and decays to its neutral parent plus a free electron at bond lengths shorter than ≈1.4 and larger than ≈2.5 Å. Thus, the N−2 anion exists within the 1.4⩽R(N–N)⩽2.5 Å range at the Born–Oppenheimer approximation.
Rights
Gutsev, G. L., Rozyczko, P. B., Bartlett, C. A., et al. Does N-2(-) exist? A coupled-cluster study. The Journal of Chemical Physics 110, 5137 (1999). Copyright © 1999 AIP Publishing LLC.
Is Part Of
VCU Physics Publications
Comments
Originally published at http://dx.doi.org/10.1063/1.478408