Electronic structures of the copper(I) halide complexes with phosphine

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Abstract The modified CNDO method has been applied to Cu 2 X 2 (PH 3 ) 3 (X = Cl, Br) using the sp and spd bases. From the obtained atomic orbital populations, the electric field gradient and NQR coupling constants of 63 Cu are estimated. A comparison is made between calculated and observed NQR frequencies. It is confirmed that the spd basis reproduces the tendency of the observed frequencies well but the sp basis does not. It is also found that Cu 3 d → P 3 d back donation plays an important role in estimating the NQR frequencies in these complexes.

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