Effects of spin multiplicity on atomic structure of titanium trimer
自旋多重度对钛三聚体原子结构的影响

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.