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DFT schemes based on conventional and less conventional exchange-correlation ~XC! functionals have been employed to determine the polarizability and second hyperpolarizability of p-conjugated(More)
The photochemistry of the phosphine-substituted transition metal carbonyl complexes Cr(CO)(5)PH(3) and ax-Fe(CO)(4)PH(3) is studied with time-dependent DFT theory to explore the propensity of the(More)
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