【摘要】 基于密度泛函理论,获得了钛三聚体在不同自旋多重度下的原子结构,并计算了对应的振动频率.发现自旋多重度对钛三聚体的原子结构有重要的影响,特别是对键长和振动频率.考虑自旋多重度后,钛三聚体的基态结构为自旋七重态.更多还原

【Abstract】 Atomic structures of titanium trimer have been obtained at different spin multiplicities by means of density functional theory (DFT) method. Also,vibrational frequencies of corresponding atomic structures were calculated. The results indicate that effects of spin multiplicity on atomic structure of titanium trimer are remarkable,especially for bond distances and vibrational frequencies. After taking account of spin multiplicities,the ground state of titanium trimer is a septet.更多还原