| 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. | In proc . pacific graphics , october 9 - 11 , 2002 , beijing . 22 fasshauer g , schumaker l . minimal energy surfaces using parametric splines
4通过对拟插值曲面的凸组合，我们得到了具有g1连续性的参数插值曲面，构成了最终的his 。 |
| 5. | 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。 |
| 6. | Because of the larger contact angle 9 of low - energy surface , the phase transformation energy barrier of vapor is higher than those of high - energy surface , and the frosting of air cooler is effectively restrained ; 3
低能表面因水接触角大，水蒸气相变时的核化能障较大，从而有效地抑制了蒸发器的结霜。 |
| 7. | 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。 |
| 8. | In this paper , the contrast experiments and theoretical researches on frosting and defrosting on low - energy surface and common metal surface are carried out simultaneously . low - energy surface restrains the frosting of air cooler , and the adhesion work of unit - area frost on low - energy surface is smaller than that on common metal surface , so pneumatic defrosting becomes easier
本文还对低能表面与普通金属表面的结霜、除霜进行了对比实验和理论研究：低能表面不仅能有效地抑制蒸发器的结霜，而且单位面积霜层粘附功w _ ~ *比普通令属壁面小，因而气动除霜更容易。 |
| 9. | 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。 |
| 10. | 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。 |
