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https://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: | https://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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