Employing ub3lyp/6-311 (3df, 2p) method in gaussian 09 Software, first do research on zinc electrodeposition in KCl solution. The result has shown that at the electrode surface when electrodepositing, the HOMO of Zn atom is much lower for the impact of k (the cathode adsorbs the positive ions and repels negative ions in polarization process), also the LUMO of Zn² (ZnCl₂) is much lower for the impact of k , and this makes Zn² is easier to g...

Electrochemistry  Quantum Chemistry 

Employing gaussian 09 Software, and using ub3lyp/6-311 (3df) method, first do research on iron-zinc alloy electrodeposition, indicating that this method is in good agreement with the experimental data. The result has shown that at the electrode surface, the HOMO of Fe atoms is much higher than that of Zn atoms, the HOMO of Fe atoms is close to the LUMO of Fe² , and these make Fe atoms easy to transfer electrons to Fe² , and the Fe atoms formed on the electrode surface are n...

Electrochemistry  Quantum Chemistry 

We report ab initio studies of the dipole polarizabilities (α) and first static hyperpolarizabilities (β) for a set of substituted hexatriene in which electron donating (D) and electron accepting (A) groups were introduced either end parts of the hexatriene chain NO₂-(CH=CH)₃-D. Geometries of all molecules were optimized at the Hartree-Fock HF/6-311 G(2d,p) level of theory. Polarizabilities of these molecules w

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Computational Chemistry  Quantum Chemistry  Organic Polymer Materials  Theoretical Chemistry