Calculation of the Magnetic Moments for Transition Metal Complexes (). The Magnetic Moments for Distorted Octahedral [V()A3B3] Type Complexes and the Contribution of 3T1 Term to the Dipole Moments and Polarizability [A and B = O, Cl, N or Br]

[摘要] A method for calulation of the magnetic moments for both octahedral and distorted octahedral [V(¥²)A3B3] type complexes, all with t22 configuration, has been developed [A and B = O, Cl, N, F or Br]. The calculated magnetic moments by this method are in reasonable agreements with the experimental values. The calculated magnetic moments for distorted octahedral [V(¥²)A3B3] type complexes decrease as the extent of tetragonal distortion increases.The effects of k (orbital reduction faction factor), ¥æ' and temperature on the magnetic moments are also investigated.A new method for calculation of the contribution of 3T1 molecular orbitals to the dipole moment and polarizability has also developed. The calculated contribution of 3T1 molecular orbitals falls in the reasonable range of values.

[学科分类] 化学（综合）