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用Gaussian 03中两种不同的杂化密度泛函方法分别优化了铬分子在多种自旋多重度下的分子结构,并计算了相应分子结构的总能量、平衡键长和谐振频率,确定了铬分子的基态结构。考虑自旋多重度后,铬分子的基态结构为11重态。计算结果表明自旋极化存在于铬分子当中,自旋多重度对铬分子结构的影响非常明显,特别是谐振频率。自然成键轨道分析表明有10个自旋平行电子存在于铬分子并占据3d轨道,这与铬分子的基态为11重态相一致。
Two different hybrid density functional methods in Gaussian 03 were used to optimize the molecular structures of chromium molecules under various spin multiplicities. The total energies of the corresponding molecular structures were calculated, the bond length and resonance frequency were balanced, Ground molecular structure of chromium. After considering the spin multiplicity, the ground state structure of chromium is 11-fold state. The calculated results show that spin polarization exists in the chromium molecule, and the effect of spin multiplicity on the molecular structure of chromium is very obvious, especially the resonant frequency. Natural bond formation orbital analysis shows that 10 spin-parallel electrons exist in the chromium molecule and occupy the 3d orbit, which is consistent with the ground state of the chromium molecule at 11 heavy state.