Geometry optimization and natural bond orbital analyses for Re2(edt)4 were carried out with B3LYP method. Molecular orbitals and excited states for Re2(edt)4 were calculated with single excitation configuration interactions (CIS) method.
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美
- 用密度泛函理論中的B3LYP/CEP-4G方法對Re2（edt）4進(jìn)行了結構優(yōu)化和自然鍵軌道計算,并用單電子激發(fā)組態(tài)相互作用方法（CIS）計算了Re2（edt）4的分子軌道和激發(fā)態(tài)。
