Ti_2分子的结构与势能函数及自旋极化效应

Structure and Potential Energy Function and Spin Polarization Effect for Ti_2 Molecule

作者采用Gaussian98程序中的B3P86密度泛函(DFT)方法,对Ti2分子进行了优化,研究表明该分子基态为5重态,并且在过渡金属中Ti2分子存在自旋极化效应.作者计算了该分子的力学常数、光谱数据及势能函数.结果表明:该分子基态离解能为1.853eV,平衡键长为2.002 ,谐振频率为258.03cm-1,二阶、三阶及四阶力学常数分别为0.939×10-18J·nm-2,-2.602×10-18J·nm-3及4.404×10-18J·nm-4.得到了Ti2分子的Murrell Sorbie势能函数.

Density functional ( B3p86 ) method has been used to optimize the structure of Ti2 molecule. Results show that the ground state for Ti2 molecule is 5 multiple state, which shows spin polarization effect of Ti2 molecule of transition metal elements. The Murrell-Sorbie potential function with the parameters for ground state for Ti2 molecule are also derived. Dissociation energy De of the ground state Ti2 molecule is 1.853eV, equilibrium bond length Re is 2.002?, vibration frequency ωe is 258.03cm-1. The force constants f2,f3 and f4 are 0.939×10-18J·nm-2,-2.602×10-18J·nm-3,4.404×10-18J·nm-4 respectively.