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Does N-2(-) Exist? A Coupled-Cluster Study, Gennady L. Gutsev, Piotr B. Rozyczko, Rodney J. Bartlett, Charles A. Weatherford
Does N-2(-) Exist? A Coupled-Cluster Study, Gennady L. Gutsev, Piotr B. Rozyczko, Rodney J. Bartlett, Charles A. Weatherford
Physics Publications
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.