| 1. | An ab initio potential energy surface of he - li2 complex
2体系势能面的从头计算研究 |
| 2. | Wavepacket ; timedependent ; potential energy surface ; reaction cross section ; reaction rate constant ; ozone
波包含时势能面反应截面反应速率臭氧 |
| 3. | Theoretical study on the potential energy surface of the reaction from 2h - azaphosphirene complex to 2h - 1 , 2 - azaphosphole complex
氮磷杂茂络合物反应机理的理论研究 |
| 4. | Our dynamic calculation is carried out on a recent ab initio potential energy surface ( pes ) of jordan and gilbert . the tdwp method also is employed as a computational tool
然后在从头计算法得到的解析势能面( jordanandgilbert )上，采用含时波包法进行了量子计算。 |
| 5. | D hcl reaction has been carried out employing the blrs potential energy surface r schinke . j chem phys , 1980 , 80 : 55105517 . the calculated cross section values are close to the quasiclassical trajectory results and the rate constants are in excellent agreement with experimental results
D hcl反应进行了精确的三维含时量子波包计算。反应截面的计算结果与经典轨线结果符合得很好，反应速率的计算结果与实验结果也符合得非常好。 |
| 6. | Thirdly , a new anisotropic potential energy surface is presented for the he - no system according to the ms potential model . the potential is not only quite agreement with the accurate esmsv potential for the system , but also has the same form and part parameters for the ms potentials of other rare gases ( ar , kr , xe ) with no molecule
第三，根据ms势模型给出了he - no系统的各向异性势能面，该势能面不仅与he - no较准确的势能面esmsv符合较好，而且与其它惰性气体原子( ar 、 kr 、 xe )与no分子的ms势具有相同的形式和部分势能参数。 |
| 7. | The potential energy surface scan tells us that the lithium into or out of the graphene layers is the charge - discharge process of li - ion secondary batteries which concurs with the continuous charge transfer between lithium and the graphite layers which synchronizes with the shift of the graphite layer stacking sequences between the abab type and the relatively stable aaaa type
计算结果显示，锂离子嵌入碳层的过程中同时伴随着锂和石墨间发生电荷连续转移，同时石墨碳层堆积方式由aaaa型变为abab型，二者协同进行，最终嵌锂石墨相对于锂在石墨表面体系较稳定。 |
| 8. | It is shown that the results calculated using the ccdwa are agreement with one of the accurate quantum mechanics employing the same potential . quantum mechanical tunneling is important in near threshold , and classical trajectory calculation is not good for prediction of the cross sections . the reaction cross sections calculated using different potentials is different , which show that the investigation of reaction cross section can provide evidence for test of accuracy of the potential energy surface
研究发现：势能面相同时用ccdwa方法计算的截面和公认精确的量子力学结果比较符合；阈能附近的量子力学隧道效应较为显著，准经典弹道方法不能很好的预言其截面；用不同势能面计算的反应截面有差别，说明反应截面的研究能为检验势能面的准确性提供依据。 |
| 9. | Computational simulation in nano size metal cluster in chapter 2 , we use dft to calculate equilibrium geometries and electronic properties of cun ( n = 2 - 13 ) clusters and construct potential function with parameters fitted to potential energy surfaces , use a global minima " basin - hopping " algorithm to obtain minimum - energy structures of cu clusters for n = 13 ~ 410 . the results show in good agreement with experiments and other calculations
纳米金属团簇的计算模拟利用密度泛函方法对小cu簇( n = 2 13 )进行计算并构造了铜原子簇原子间相互作用多体势，用全局优化模拟了中等和大的铜团簇的结构与稳定性，结果证实了铜团簇具有五次对称性和幻数现象。 |
