查询词典 energy surface

When the harmonic approximation is breakdown,the Morse potential is taken as the free energy surface to study the anharmonic effects of solvent mode and vibrational mode.

在谐振子近似失效的情况下，我们考虑了势能面为Morse势时，溶剂化方向和分子内振动方向的非谐性对电子转移速率的影响。

To understand how the crystal conformer converts to the active conformer, here the internal rotation potential energy surface around the two C—N bonds in the sulfonylurea bridge of monosulfuron has been studied by density functional B3LYP method and 6-31G basis set.

应用密度泛函理论在B3LYP/6-31G水平上对新型除草剂单嘧磺隆绕脲桥部分两个C—N键的内旋转势能面进行计算，然后对势能面上的驻点进行构型优化和过渡态搜索，得到单嘧磺隆4种稳定构象和构象转换过程所涉及的8个过渡态结构。

The differential and integral reactive scattering cross sections for the H(superscript +)+D2(v=0, j=0) reaction have been studied by a coupled-channel hyperspherical coordinate method in an ab initio potential energy surface.

基于ab initio势能面，用耦合通道超球坐标理论研究了碰撞能等于0.5eV时H+D2(v=0， j=0)的积分，微分截面。

The influence of benzene solvent on the potential energy surface of the studied reactions is not significant.

苯溶剂对所研究反应的势能剖面影响不大。

Optimized geometries of these compounds show that they have not imaginary frequeneies, and they are stable on the potential energy surface. The results show that the ring of imidazole has some aromaticity.

基于自然键轨道理论和三维静电势图，分析了稳定结构的成键情况、咪唑环上的共轭性及硝基咪唑化合物的反应性。

In chapter four, the process of rotational inelastic collision of He-LiH complex has been discussed with close-coupling method based on the potential energy surface from chapter three.

在CCSD势能面的基础上，第四章运用密耦方法讨论了He-LiH体系的转动非弹性碰撞。

The process of rotationally inelastic collision of He-LiH complex has been discussed with close-coupling method based on the CCSD potential energy surface.

在单双迭代耦合簇CCSD势能面的基础上，运用密耦方法讨论了He-LiH体系的转动非弹性碰撞。

The close coupling calculation of rotationally inelastic collision of He with Na_ 2 is first performed by employing a recently computed ab initio potential energy surface.

在已经拟合好的He-Na2体系势能面上，根据原子-双原子分子的非反应性碰撞动力学的相关基本理论，在空间固定坐标系下，采用严格的密耦方法求解了He原子和Na2分子的转动非弹性碰撞动力学方程。

By exploring the potential energy surface of C7H8OH+,that the formation of C7H8OH+ is a reaction process without potential barrier is concluded.

对C7H8OH+离子势能面的研究得到，C7H8OH+离子的形成是一个无势垒的反应过程。

The results show that the reaction is of multi-channel and multi-step. It may proceed on singlet and triplet potential energy surface.

研究结果表明：CH3与NO是一多通道多步骤的复杂反应，可以分别在单重态和三重态势能面上进行。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。