Ab Initio Investigation of the NH(X)-N2 Van Der Waals Complex
Document Type
Article
Publication Date
4-30-2007
Description
The NH-N2 van der Waals complex has been examined at the CCSD(T) level of theory using aug-cc-pVDZ and aug-cc-pVTZ basis sets. The full basis set superposition error correction was applied. Two minimum energy structures were located for the electronic ground state. The global minimum corresponds to a linear geometry of the complex (NH-N-N), with De=236 cm -1 and Rc.m.=4.22 Å. The secondary minimum corresponds to a T-shaped geometry of C2u symmetry, where the nitrogen atom of the H-N moiety points toward the center of mass of the N 2 unit, aligned with the a-inertial axis of the complex. The binding energy and Rc.m. value for the secondary minimum were 144 cm -1 and 3.63 Å, respectively. This potential energy surface is consistent with the properties of matrix-isolated NH-N2, and it is predicted that linear NH-N2 will be a stable complex in the gas phase at low temperatures.
Citation Information
Fawzy, Wafaa M.; and Heaven, Michael C.. 2007. Ab Initio Investigation of the NH(X)-N2 Van Der Waals Complex. Journal of Chemical Physics. Vol.126(15). https://doi.org/10.1063/1.2722260 ISSN: 0021-9606