标题: 分子轨道的电荷分布如何计算 [打印本页] 作者Author: dcckin 时间: 2017-6-18 11:49 标题: 分子轨道的电荷分布如何计算 各位老师，如何验证 ‘‘ the bonding description for the ground-state is too covalent which is defined as too much ligand character in the singly occupied HOMO. On the basis of MO theory, thisindicates interaction of ligand orbitals with a lower-lying copper d-manifold resulting in a large spin density on the ligand’’。我已进行了结构优化，如何得到他的分子轨道的电荷分布，以及配体的自旋密度。谢谢