查询词典 energy surface

Effective - mass tensor ; density of state ; electron velocity ; crystal momentum ; quasi classical partical ; constant - energy surface

有效质量张量；态密度；电子速度；晶体动量；准经典运动；等能面

In this MCAI course ware, the potential energy surface of a bimolecular reaction system that is composed of three atoms has been described figuratively.

在此课件中，一个由三原子组成的双分子反应体系的位能面被形象地表达出来。

It was demonstrated thermodynamically that the initial products with respect to the uranium-hydrogen system included UH, UH2, UH3, U2H2 and U2H4. The potential energy surface analyzing results confirmed that the optimized structures and suggested, theoretically, that the main initial products were UO or linear U02 in the uranium-oxygen system, and uranium monocarbide or uranium oxycarbides in the uranium-carbon monoxide system, depending on the different interaction mode.

计算结果从热力学上证明了铀与H_2的初始反应产物可能有UH、UH_2、UH_3、U_2H_2和U_2H_4 等；随着铀与O_2相互作用的方式的不同，铀氧化的初始产物或者是UO分子，或者是直线型UO_2分子；CO在铀上的吸附属于解离吸附，并以CO的碳端与铀原子相互作用最有利，初始相互作用产物主要有碳化物和碳氧化物。

In this paper, high-level quantum chemistry calculation methods are used to theoretically investigate basic configuration, conformers, torsion potential energy surface and internal rotation transition state of oxalic acid and oxalyl halides.

第三章采用量子化学的MP2、B3LYP、HF计算方法在6-311++G~水平上，对草酸可能存在的十三种构型进行完全放开的全几何优化及振动频率分析，得到八种稳定构型和五种内转动过渡态构型。

Business card printing and membership card at the beginning of production, as well, gum with hydrophilia ratherish in water, wash to glue again able to restore a non-verbal-visual part of the high energy surface wettability.

制卡和会员卡制息不休时，由于阿拉伯树胶干火性好，难溶于火，用火冲刷去胶层，不即又能复兴否图文部不不分的矮能暗不天湿润性。

The optimized stable O3…ClOH chlorine bond complex and O3…HOCl hydrogen bond complex were found on the potential energy surface using density function theory method at B3LYP/6-311++G** level.

在DFT-B3LYP/6-311++G**水平上分别求得O3…ClOH氯键复合物和O3…HOCl氢键复合物势能面上的稳定构型。

Two Dihedrals of the motif that represent the degree of the felxibility were scanned via the quantum mechanics ab initio calculation method and potential energy surface figures were plotted.

母核柔性的关键因素在于双芳香仲胺片段中的两个二面角，我们有量子力学从头计算的方法分析了做了这11种母核及其衍生物的二面角扫描，并作出了能量分布图。

Potential-energy-surface calculations display that superheavy nuclei have in general much harder shapes than that of the nuclei in other mass regions.

位能曲面的计算结果显示，与其它区域的核相比，超重核的形状不易变化。

The finding of the blue-shifted F-He-H... Y (Y=N〓, CO and He) systems, where the proton-donor was incapable of rehybridization, indicated that rehybridization is not a generally application driving force for the blue shift. There were other two novel blue-shifted systems discovered in this study. They were lithium bonding systems and dihydrogen bonding systems. On the basis of state-of-art NBO analyses and potential energy surface analysis, it was demonstrated that Pauli/nuclei repulsions cause the blue shift.

在对蓝移理论的研究中，本文发现了一类质子给予体不能进行重杂化的氢键蓝移体系，说明了&超共轭—重杂化&理论的不完善；而将Pauli／nuclei排斥理论应用到本文新发现的两类蓝移体系——锂键体系和双氢键体系，可以很好的解释它们的蓝移现象，从而更进一步的扩展了这一理论。

Density functional theory calculations at the B3LYP/6-31G level of theory were employed to study the mechanism and the potential energy surface of Diels-Alder reactions between Lewis base stabilized borabenzene and dienophiles.

采用密度泛函理论方法在B3LYP/6-31G水平上研究了Lewis碱稳定的硼代苯与一些亲二烯体的两种可能的Diels-Alder反应的微观机理和势能剖面，并研究了反应的溶剂效应和取代基效应。

For a big chunk of credit-card losses; the number of filings (and thus charge-off rates) would be rising again, whether

年美国个人破产法的一个改动使得破产登记急速下降，而后引起了信用卡大规模的亏损。

Eph. 4:23 And that you be renewed in the spirit of your mind

弗四23 而在你们心思的灵里得以更新