imaginary frequency

The equilibrium states and the transition state have been verified according to the number of imaginary frequency through vibrational analysis.

通过振动分析对平衡态和过渡态进行了验证，并得到了零点能。

For all optimized configurations, there is no imaginary frequency in vibrational analysis. On this basis, the electronic spectra have been calculated by CIS method.

对各化合物优化后的构型作振动分析，均未出现虚频率，在此基础上，采用CIS方法计算电子光谱，并给出了3种化合物电子光谱的波长与CIS组态数之间的关系。

The vibrational mode analysis shows that the reaction mechanism is reliable. When using vibrational mode analysis to elucidate the mechanism, we find that the only imaginary frequency of a transition state is always related to the breaking or forming bond.

在进行振动模式分析的过程中我们发现，过渡态的唯一虚频总是与被拉长的、即将断裂或新形成的键有关。