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[en] Proton and charge transfers in water solvent have been an issue in the quantum dynamics and energetics of (H2O)n clusters. we studied state-to-state correlation curves of the ground and excited states for H3O dissociating into (H2O + H). For the dissociation reaction, the molecular orbitals and geometric structures at each internuclear distance were optimized using the restricted open-shell Hartree-Fock method (ROHF), keeping C2υ symmetry
Journal
Bulletin of the Korean Chemical Society; ISSN 0253-2964; 
; v. 20(6); p. 734-736
; v. 20(6); p. 734-736