间距

A new method is proposed to determine internuclear distances from a 2D NOESY peak intensity or mixing coefficient matrix with a single mixing time.

提出了从单个混合时间的2D NOESY峰强度或混合系数矩阵直接求取核间距的新方法。

At the second stage the internuclear distances can be extracted directly from the symm...

第二步直接用对称化核交叉弛豫速率来求取核间距。

The internuclear distances and force constants of the elementary molecules as well as of the nitrides and halides, exhibit a similar behavior

单质分子和氮化物与卤化物，其核间距与力常数都表现有相似的行为。

At the same time,the single-point energy scanning calculation is also made at each basis set near the equilibrium internuclear separation obtained by the geometry optimization so as to attain the more accurate result.

同时，在优化得到的平衡位置附近、于同一条件下通过精细的单点能扫描，获得了相应基组下的平衡核间距。

In this particular example the RHF/6-31G structure of the helium dimer with an internuclear distance of 323 pm is used.

Nuc 0.0 在这个特殊例子中，用到了氦二聚体的RHF/6-31G结构，核间距为323pm。

These comparison show that all calculation results, such as dissociation energy, equilibrium internuclear distance and rotation-vibration constants, are better agreement with experimental results than other theoretical ones.

结果表明，无论是离解能、平衡核间距还是分子的振转常数，利用九参数Murrell-Sorbie势能函数得到的结果与实验结果相比较，都明显好于其他理论结果。

It is shown that photoelectron spectra at different delay-time reflect the population in different electronic states. We could not only inspect the periodicity of vibrational motion in neutral states, but also map the vibrational wave-packet propagation in corresponding internuclear coordinate.

计算显示出在不同延迟时间下的光电谱反映了电子在不同电子态上的粒子数，我们不但可以观测到中间态上的振动情况，还可以进一步记录振动波包在相应核间距上的运动情况。

In the process of our analysis,the non-sequential double ionization rate, two-electron ionization energy, two-electron momentum correlation and the combined potential of Coulomb field and laser field are calculated with the molecular internuclear distance changing.

我们分别计算了非时序双电离率、两电子的电离能、两电子的动量相关、库仑场和激光场的复合势随分子核间距的变化关系。

0A.u.. When the molecular internuclear distance continues to increase more than 6.0a.u.

当分子核间距继续增大

2D NEOSY peak intensity ; 2D NOESY mixing coefficient ; Nuclear cross relaxation rate ; Internuclear distance

2D NOESY峰强度； 2D NOESY混合系数矩阵；核交叉弛豫速率；核间距

The split between the two groups can hardly be papered over.

这两个团体间的分歧难以掩饰。

This approach not only encourages a greater number of responses, but minimizes the likelihood of stale groupthink.

这种做法不仅鼓励了更多的反应，而且减少跟风的可能性。