The electronic structure of a Lindqvist type [Mo 7O 24 ] 6 anion with 5 different types of counterion(K +?Na +?NH 4 +? + and [NH 3Pr i] +) was calculated by using the Discrete Variational Method coupled with Density Functional Theory (DFT DVM).

• L indqvist型 [Mo7O2 4 ]6 - 是一类具有抗肿瘤活性的多酸药物。 运用密度泛涵理论中的离散变分方法(DFT- DVM)对一系列具有不同平衡离子的 [Mo7O2 4 ]6 -的电子结构进行了计算。