Molecular vibrational generalized inverse theory and its software

The general concept of flexibility and activity are presented,the generalized inverse theory of molecular vibrations is set up,and the computation software of molecular flexibilities and normal coordinates(MFNC)is elaborately programed.

分子广义力的图示方法

提出了分子广义力的图示方法,分别作了在分子键伸缩、键角弯曲、面外角弯曲和扭转角弯曲振动位移广义坐标q_r、q_φ、qΥ和q_Υ方向的广义力f_(qΥ)、f_(qφ)、f_(qΥ)和f_(qτ)的图示。