爱伦及其同事应用从头计算法来考查SCFMO计算对于预示分子平衡几何形的 适宜性 。
Allen and co-worker did ab initio calculation to test the adequacy of SCF MO calculations for predicting molecular equilibrium geometries.
研究表明，在小孔足够小时，少量分子的逸出对分子射线源中气体分子平衡分布的影响几乎可以忽略。
The calculations show that equilibrium distribution of the molecules in the source of molecular ray is not influenced as only a few molecules effuse from an enough small hole.
地球大气层中的二氧化碳分子像一个单向屏一样影响着地球的热量平衡。
The molecules of carbon dioxide in the Earth's atmosphere affect the heat balance of the Earth by acting as a one-way screen.
理论优化表明，三个吡啶甲酸分子都具有平面的平衡构型。
Theoretical optimizations show that the equilibrium geometries of the three picolinic acid molecules are planar.
因为这事关健康饮食(热量)与通过健身消耗(分子)能量之间的一个平衡问题。
It's a matter of balancing healthy eating (caloric energy) with the (molecular) energy that leaves your body through a healthy level of exercise.
如果我们能计算分子的配分函数，而分子反应处于平衡状态，我们应该能够计算出平衡常数。
If we can calculate the partition functions for molecules, and they undergo reactions and they're in equilibrium, we should be able to calculate the equilibrium constants.
其特殊的分子结构在于一侧是氟原子而另一侧是氢原子的不平衡排列。
Its particular molecular structure involves a lopsided arrangement of fluorine atoms on one side and hydrogen atoms on the other.
当下，华府的保守分子还在得意洋洋地宣称通过削减开支能够实现收支平衡。
Right now, triumphant conservatives in Washington are declaring that they can cut taxes and still balance the budget by slashing spending.
不是每一个工作都可以成为平衡的生活的其中一分子。
光线照射不到波束的中心，在那里微粒被受热的空气分子保持在平衡状态。
The heated air molecules keep the object balanced in the dark center.
结果表明暗分子云处在维里平衡状态下所得到的核的质量要大于暗分子云处在局部热动平衡状态下所得到的核的质量。
The computative results show that the mass of core obtained according to the virial equilibrium of the dark molecular cloud is larger than one according to the LTE.
平衡透析法是定量研究蛋白质与有机小分子相互作用的经典方法。
Equilibrium dialysis is a classical method in studying on the interactions of proteins with organic small molecules.
根据最小自由能法原理，推导出一维迭代法，计算硫蒸气中各分子态组分的平衡分区与组成。
According to the minimum Gibbs energy principle, a calculation method for equilibrium partial pressure and composition of molecule component has been derived.
利用缓冲体系的平衡移动，结合不同的电极进行电势法检测，可间接测定样品中各种离子甚至中性分子的浓度。
Using equilibrium shift of buffer solution, indirect determination of a number of ionic even molecular components by FIA in combination with potentiometric detection can be realized.
二套基组的理论优化表明，三个吡啶甲酸分子都具有平面的平衡构型。
Theoretical optimizations with both basis sets show that the equilibrium geometries of the three picolinic acid molecules are completely planar.
本文利用分子动力学模拟算法研究制冷剂替代物的气液相平衡性质。
Phase equilibria properties of alternative refrigerant have been researched by using the method of molecular dynamic simulation.
对强激波作用下双原子分子振动与离解耦合的非平衡离解过程进行了理论计算。
A theoretical calculation is made of the nonequilibrium dissociation of the diatomic molecule with the vibration dissociation coupling behind a strong shock wave front.
她说： “这些分子也可能帮助那些患有内耳平衡功能失调的人们，如梅尼埃病。
The molecules also could potentially help people with balance disorders related to inner ear function such as Meniere's disease.
讨论了扭结-反扭结对的平衡分布，推导出一条分子链所输运的超导电流。
The equilibrium distribution of kink-antikink pairs is discussed and the supercurrent transported in a chain is derived.
这些化学因素可能会平衡蛋白分子的电荷状态，从而增加了反应物间相互作用的程度。
These chemical factors may balance the charge state of protein molecules and, thus, increase the degree of interaction between the reactants.
新刑法对无限防卫权的规定虽然有利于同犯罪分子作斗争，但同时也极易导致防卫权的滥用，使现实和法律中的某些整合或平衡关系遭致破坏。
Law Regulations on the limitless defense right can encourage people to fight the wrong doers, however, it can arise excessive force and destroy some balance in reality or law.
本文应用分子动力学模拟方法，讨论了NVE系综中不同初始晶格类型对模拟系统平衡温度和截断半径对模拟系统平衡总能的影响。
The effects of initial different crystal lattice of simulated system on balance temperature and cut-off radius on total balance energy were discussed in NVE ensemble by molecular dynamics simulation.
乙醇分子复合物的互变异构能和孤立溶质分子的互变异构能结果很接近，表明溶剂分子参与反应并没有改变互变异构平衡。
The tautomeric energies of DHP(HMP)-ethanol clusters is close to that of the isolated solute molecule. It indicates that the solvent molecule have not changed the tautomeric equilibrium.
给出了液晶分子取向力矩平衡方程从理论上解释了这种现象。
By means of the equation and scheme of molecular reorientation, the pulsation feature of the diffraction beam was illustrated qualitatively.
给出了液晶分子取向力矩平衡方程从理论上解释了这种现象。
By means of the equation and scheme of molecular reorientation, the pulsation feature of the diffraction beam was illustrated qualitatively.
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