Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5081
Title: Accurate MRCI study of ground-state N2H2 potential energy surface
Authors: Biczysko, M. 
Poveda, L. A. 
Varandas, A. J. C. 
Issue Date: 2006
Citation: Chemical Physics Letters. 424:1-3 (2006) 46-53
Abstract: 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.
URI: http://hdl.handle.net/10316/5081
DOI: 10.1016/j.cplett.2006.04.073
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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