화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.11, 5137-5139, 1999
Does N-2(-) exist? A coupled-cluster study
Potential energy curves of the ground-state N-2 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 approximate to 1.4 and larger than approximate to 2.5 Angstrom. Thus, the N-2(-) anion exists within the 1.4 less than or equal to R (N-N) less than or equal to 2.5 Angstrom range at the Born-Oppenheimer approximation.