查询词典 energies

The ground state energies, atomic charges, bond lengths, bond angles, dipole moments, multipole moments, the molecular orbital compositions and orbital energies have been obtained.

采用RHF法对一卤代苯和卤甲基苯进行了计算，得到了它们的基态能量、原子电荷、键长、键角、偶极距、多极距、分子轨道组成和能级等。

The results show that the most close-packed surface (111) orientation of FCC metals which have the lowest surface energies will grow preferentially, the surface energies for the all lattice surfaces increase linearly with increasing including angle between the surfaces and (111), which are consistent with the experimental and the linear muffin-tin-orbital-atomic-sphere-approximation results.

结果表明，FCC金属的密排面（111）的表面能最小，则该晶粒取向优先生长，与实验结果和第一原理的LMTO－ASA计算结果一致；各个晶面的表面能均随着其它晶面与（111）晶面的夹角的增长而呈线性增长关系，因此利用（111）面可推导出其他各面的表面能量。

It is concluded by the comparison of the Power Spectrum Density Function estimated from design spectra that the spectral energies do not distribute uniformly within the frequency of engineering interest in Chinese codes. The remarkable spectral energies concentrate in the range of low and high frequency.

由各规范设计谱估计的功率谱密度函数的比较说明，我国某些抗震设计规范设计谱给出的设计地震动在工程感兴趣的频率范围内可能存在能量分布不均的问题，低频分量和高频分量与中等频率段相比相对显著。

Moreover, the curve of mixing energies△G_m at different surface compressure vs molar fraction of nervonic acid appeared a positive deviation comparing to the ideal mixing surplus energies△G_M~1 curve, which indicated a phase separation phenomena in the mixed monolayer.

此外，在不同表面压下的混合自由能ΔG_m对神经酸摩尔分数曲线与理想的混合过剩自由能ΔG_M~1曲线相比出现相似的正偏差，说明这种混合单分子膜出现了相分离现象。

These results supply necessary data for the studies which need high-lying vibrational energies and dissociation energies of diatomic alkali-metal molecule.

这些结果为需要碱金属双原子分子精确振动能谱和离解能的科学研究提供了重要数据。

A comparison between experimental and calculated energies of isoscalar giant monopole energies points to a value of 250-270MeV for the nuclear matter incompressibility.

比较理论计算和实验测量的巨单极共振的能量得到核物质的不可压缩性系数为250-270MeV。

Low-lying electronic states of the lutetium dimer (Lu2) were studied based on density functional theory using ten different density functionals together with three different relativistic effective core pseudopotentials. Relative state energies, equilibrium bond lengths, vibrational frequencies, and ground-state dissociation energies were evaluated.

用密度泛函理论方法研究了镥二聚体(Lu2)低能量电子态的性质，计算了电子态相对能量、平衡键长、振动频率以及基态解离能，考察了密度泛函性质、相对论有效势种类以及Hartree-Fock交换作用大小对计算结果的影响。

The B3LYP/6-31G calculations on the four complexes show that the largest interaction energy is-13.98 kJmol^(-1) in the complex composed of HMX and hexaazacalix [3]-p-triarene [3]-2-amido-1, 3, 5-triazine. Results show that intermolecular interaction energies of azacalix [6] arenes with substituted groups are stronger than that without substituted groups, and intermolecular interaction energies of azacalix [6] arenes with amido groups are stronger than that with nitryl groups.

研究发现分子间相互作用能最大的复合物是六氮杂杯[3]-对－三芳烃[3]-2-氨基－1，3，5-三嗪与HMX所形成的复合物，最大相互作用能为－13.98 kJmol^(-1)；而且带有取代基的复合物的相互作用能大于没有带取代基的复合物，带有氨基取代基的复合物的相互作用能大于带有硝基取代基的复合物。

The reaction mechanism of thione-thiol tautomerism for 2,6-dithiopurine obtained from proton transfer has been investigated by DFT B3LYP method with 6-311＋G basis set. The reaction enthalpies, activation energies, activation free energies and the rate constants of tautomerism were obtained.

采用密度泛函B3LYP方法，在6-311＋G基组水平上对2，6-二巯基嘌呤质子转移引起的硫醇式与硫酮式互变异构反应进行了计算研究，获得了互变异构过程的反应焓、活化能、活化吉布斯自由能和质子转移反应的速率常数等性质。

The invoices as a tax collection tool used by every taxpayer everyday spend them a lot of energies and costs in purchasing, keeping and using. It also takes great expenses and energies of the tax authorities on selling, supervising and checking.

发票作为中国企业天天都要使用的税收工具，买发票、保管发票和监督使用发票，税务机关和纳税人都花费了很大的成本和力气，如果在联机实时开票的条件下实行电子认证和开具电子发票，那么，征税成本和纳税成本都可能大大降低。

Cynanchum Lingtai apricot production in the average weight 65 grams, the brightly-colored fruit, juicy rich, sweet-sour taste, sweet from the nucleolus, when the late Qing Dynasty famous Shaanxi, Gansu provinces, the Qing imperial court Tongzhi tribute for years.

灵台生产的牛心杏平均单果重65克，果实色泽鲜艳，汁多味浓，甜酸适口，离核仁甜，清末时就驰名陕、甘两省，清同治年间曾为朝廷贡品。

Chenopodium album,Solanum nigrum, and Amaranthus retroflexus were very susceptible to the herbicides. Polygonum persicaria and Abutilon theophrasti were relatively less susceptible to the herbicides, and Lycopersicon esculentum was not susceptible to it. The relationship between reduction rates of weed biomass and PPM values of weed leaves 2,4, and 6 days after treatment was established.

供试的6种杂草对该混剂的敏感性存在显著差异：红心藜Chenopodium album、龙葵Solanum nigrum和反枝苋Amaranthus retroflexus对该混剂最敏感，ED90值分别为47.65、71.67和29.17g/hm2；春蓼Polygonum persicaria和苘麻Abutilon theophrasti敏感，ED90值分别为96.91、114.20g/hm2；而番茄不敏感。