自旋多重度对铬分子结构的影响(英文)

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。

Effects of spin multiplicity on structure of chromium molecule

Different spin multiple states of chromium molecule are optimized by using two kinds of hybrid density functional methods in the Gaussian 03. The total energy, the equilibrium bond length and the harmonic vibration frequency of corresponding molecular structures are calculated, and the ground state of chromium molecule is determined. Considering spin multiplicity, the ground state of chromium molecule is an 11-multiple state. Calculated results indicate that the spin polarization exists in the chromium molecule, and the effects of spin multiplicity on structure of chromium molecule are distinct, especially for the harmonic vibration frequency. The natural bond orbital analysis (NBOA) shows that there are 10 parallel spin electrons in chromium molecule which occupies 3d spatial orbital. This is consistent with that the ground state of Cr2 is an 11-multiple state.