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We investigate the axial ligand effects on the diradical character (y) dependences of the second hyperpolarizabilities (γ) of transition-metal dinuclear complexes, Mo(I)2(CO)2, with different bond lengths (R) using the spin-unrestricted coupled-cluster method. Mo(I) 2(CO)2 exhibits intrinsic y-γ correlation and dominant dσ-electron contribution to the maximum γ (γmax), which are also observed in the bare dinuclear analogs. The axial-ligand coordination to Mo(I)2 is found to cause the increase of the diradical character of the dσ orbital, the emergence of large negative γ for small R, and an enhancement of |γ max| by a factor of ∼30 as compared to the bare analogs.
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- 2 Finished
CHAMPAGNE, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17
1/09/09 → 31/08/14