Accurate MRCI study of ground-state N2H2 potential energy surface

• Main Author: Biczysko, M.
• Publication Date: 2006
• Other Authors: Poveda, L. A., Varandas, A. J. C.
• Format: Article
• Language: eng
• Source: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
• Download full: http://hdl.handle.net/10316/5081; https://doi.org/10.1016/j.cplett.2006.04.073

Extensive ab initio calculations have been performed to determine the energy, geometry and vibrational frequencies of all stationary points of the N2H2 ground-state potential energy surface. The geometries of trans-, cis- and iso-minima as well as transition states are reported at the MCSCF/aug-cc-pVQZ level, while the relative energetics is established by single point MRCI/aug-cc-pVQZ calculations including the Davidson size-consistency correction. The data is useful for modeling a single-sheeted global potential energy surface for the title system.