Reduced barrier: Stability and Torsional rotational barrier of conformers of Ditopic receptor host were studied using quantum chemical calculation. The torsional energy barrier is reduced in the solvent environment. Moreover, the presence ...
He+ + N2 Charge Transfer Reaction: An Ab initio Analysis
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An ab initio analysis on the involved potential energy surfaces is presented for the investigation of the charge transfer mechanism for the He+ + N2 system. At high collision energy, as many as seven low-lying electronic states are observed to be involved in the charge transfer mechanism. Potential energy surfaces for these low-lying electronic states have been computed in the Jacobi scattering coordinates, applying multireference configuration interaction level of theory and aug-cc-pVQZ basis sets. Asymptotes for the ground and various excited states are assigned to mark the entrance (He+ + N2) and charge transfer channels (He + N2+). Non-adiabatic coupling matrix elements and quasi-diabatic potential energy surfaces have been computed for all seven states to rationalize the available experimental data on the charge transfer processes and to facilitate dynamics studies.Zum Volltext
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