Ab initio study of hydrazinyl radical: toward a DMBE potential energy surface |
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Authors: | Poveda L A Varandas A J C |
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Affiliation: | Departamento de Química, Universidade de Coimbra, 3004-535 Coimbra, Portugal. |
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Abstract: | A series of stationary structures of the hydrazinyl radical have been characterized by optimization at the CCSD(T)/cc-pVTZ level of theory. CCSD(T)/aug-cc-pVXZ single-point calculations have also been carried out at the optimized geometries with basis sets of different cardinal numbers (X = T, Q), which were used to obtain accurate energies via extrapolation to the complete basis set limit. A discussion on the analytical modeling of the potential energy surface of hydrazinyl is also presented. |
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