Accurate MRCI study of ground-state N(2)H(2) potential energy surface

作者：Biczysko M; Poveda L A; Varandas A J C^*

来源：Chemical Physics Letters, 2006, 424(1-3): 46-53.

DOI：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 N(2)H(2) 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.

• 出版日期2006-6-12