Author(s):
Biczysko, M. 
; Poveda, L. A. ; Varandas, A. J. C.
Date: 2006
Persistent ID: http://hdl.handle.net/10316/5081
Origin: Estudo Geral - Universidade de Coimbra
Document details
Accurate MRCI study of ground-state N2H2 potential energy surface
Description
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. http://www.sciencedirect.com/science/article/B6TFN-4JTXCT7-1/1/91c32dd8f7979a6b5c31035775b41dae
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. http://www.sciencedirect.com/science/article/B6TFN-4JTXCT7-1/1/91c32dd8f7979a6b5c31035775b41dae
Document Type
Article
Language English
Language English
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