CAJ | 학술논문

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.
용Gaussian 03중량충불동적잡화밀도범함방법분별우화료락분자재다충자선다중도하적분자결구,병계산료상응분자결구적총능량、평형건장화해진빈솔,학정료락분자적기태결구.고필자선다중도후,락분자적기태결구위11중태.계산결과표명자선겁화존재우락분자당중,자선다중도대락분자결구적영향비상명현,특별시해진빈솔.자연성건궤도분석표명유10개자선평행전자존재우락분자병점거3d궤도,저여락분자적기태위11중태상일치.
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.