Jahn Teller ( JT) systems contain typically a set of mutually equivalent energy minima in the lowest adiabatic potential energy surface. 杨泰乐(JahnTeller缩写为JT)系统在其最低的绝热势能面上常常典型地含有一系列相互等同的势阱。
The SGCD polarization potential shows the non-adiabatic effect at the "intermediate" region and can be reverted to the adiabatic polarization potential at the long-range region. 新的极化势不仅在长程区能够还原为绝热极化势,而且在中短程区考虑了体系的非绝热效应。
For the H+ HBr abstraction reaction, the calculated rate constants using our adiabatic potential were found to be agreed with the measurements quite well in a wide range of temperature, much better than those obtained from previous PESs. 对于H+HBr抽取反应,我们的绝热势能面在较大的温度区域很好的重现了实验测得的速率常数,比以前的势能面有很大的改进。