Accurate MRCI study of ground-state N2H2 potential energy surface

TitleAccurate MRCI study of ground-state N2H2 potential energy surface
Publication TypeJournal Article
Year of Publication2006
AuthorsBiczysko, M, Poveda, LA, Varandas, AJC
JournalChemical Physics Letters
ISSN00092614 (ISSN)
KeywordsData acquisition, Electron transitions, Ground state, MRCI, Natural frequencies, Nitrogen compounds, Potential energy, Potential energy surface, Stationary points, Vibrational frequencies, Vibrations (mechanical)

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. © 2006 Elsevier B.V. All rights reserved.