换句话说,它表示构型能量是零,因为所有分子都冻结在基态。
So in other words, what it's saying is the configurational energy is zero, because everything is stuck in the ground state.
在创立能量自洽法的基础上提出了一种新的双原子分子解析势能函数—ECM势,并将其运用到一些双原子分子的电子基态和激发态。
Then, a new analytical potential energy function of diatomic molecule is proposed based on the ECM and applied to some electronic ground states and excited states of diatomic molecules.
得到了它们的基态能量,基态自旋多重度,分子轨道组成与能级,电荷分布与键序。
The total energies, spin multiplicities, charge distribution, bond orders, the front molecular orbital compositions and orbital energies have been obtained.
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