查询词典 orbital eccentricity

The analysis predicts the oscillations of the energy gap, Eg, with tube length as well as the square of the module of wave function ｜φ｜2 along the tube axis for the highest occupied molecular orbital state and the lowest unoccupied molecular orbital state.

此方法计算得到的波函数模的平方与利用四轨道紧束缚方法计算碳纳米管体系所得的结果，在形状以及量值方面吻合得很好。

Upon this we measure the conbination energy spectrum and momentum spectrum of valence orbital electron of C2H6. furthmore we get the isolation spectrum of valence orbital electron of N2 and C3H8 for the first time.

在此基础上，测量得到乙烷分子(C_2H_6)价轨道电子的结合能谱和动量谱，并用EMS方法测量得到氮分子(N_2)和丙烷分子(C_3H_8)价轨道电子的电离能谱。

Preferential oxidation of Ti on NiTi alloy surface has been observed and was consistent with the experimental result and the free energy of formation A G?(298K) of NiO, TiO, TiO2. Mulliken population and the partial density of state analysis showed that the interaction between Ti and O atoms was mainly donated by O 2p and Ti 4s orbital and O 2p and Ti 3d, 4s, 4p hybridization orbital. The electron structure in NiTi bulk material was not altered during 62 molecule adsorption process and the surface passivation oxide formation.

进一步对钛与氧之间相互作用本质的研究表明，O 2p轨道和Ti 4s轨道以及O 2p轨道和Ti 3d 4s 4p杂化轨道间的相互作用是NiTi合金表面氧分子吸附的驱动力，在此过程中，NiTi合金的体相结构没有发生变化，从而保证了其一系列力学性能和形状记忆特性在表面氧化后不发生明显的变化，使表面改性的工作可以安全、可靠的完成而不影响其植入人体后发挥正常的生理功能。

Mulliken population and the partial density of state analysis showed that the interaction between Ti and O atoms was mainly donated by O 2p and Ti 4s orbital and O 2p and Ti 3d, 4s, 4p hybridization orbital. The electron structure in NiTi bulk material was not altered during O〓 molecule adsorption process and the surface passivation oxide formation. Thus the mechanical properties and shape memory effect would not change after NiTi alloy surface oxidation. Stable microstructure demonstrates reliability of implant material.

进一步对钛与氧之间相互作用本质的研究表明，O 2p轨道和Ti 4s轨道以及O 2p轨道和Ti 3d 4s 4p杂化轨道间的相互作用是NiTi合金表面氧分子吸附的驱动力，在此过程中，NiTi合金的体相结构没有发生变化，从而保证了其一系列力学性能和形状记忆特性在表面氧化后不发生明显的变化，使表面改性的工作可以安全、可靠的完成而不影响其植入人体后发挥正常的生理功能。

The performance and mechanism of corrosion inhibitions of POCA were studied bymethods such as weight-loss, electrochemistry, EDS, XPS and quantum chemistry. It isfound that POCA is cathodic corrosion inhibitor, having synergistic effect with HEDP andZn~(2+). The P and O atoms of phosphono have important electron density contribution toHOMO orbital and the electron gross orbital population is bigger than 1, so it is easy toform absorbing location between phosphono and metal resulting in good corrosioninhibition on mild steel.

通过利用失重法、电化学方法、扫描电镜、X光电子能谱、X-射线能谱和量子化学方法研究膦酰基羧酸的缓蚀性能及其机理，发现POCA是一种阴极型缓蚀剂，与HEDP、Zn~(2+)具有优良的协同增效作用；POCA分子中的膦酰基基团的P原子和O原子对HOMO轨道电荷密度贡献较大，且其轨道电子布居数均大于1，因此比较容易通过膦基与金属形成吸附位而对碳钢具有良好的缓蚀作用；对铜合金具有一定的腐蚀作用，但腐蚀作用比HEDP等有机膦药剂要小得多，同时与BTA具有优良的相容性，添加1mg／L的BTA则可以有效地防止铜合金的腐蚀。

Using the National Center for Atmospheric Research Community Climate System Model(CCSM 2.01),a set of numerical experiments were conducted to examine dependence of the orbital-scale climate variability over the Qinghai-Xizang Plateau region on the orography by changing the plateau topography and the Earth′s orbital parameter.

利用美国大气研究中心的公用气候系统模式(CCSM2.01)进行了一组改变青藏高原地形高度和地球轨道参数的数值模拟试验，以探讨青藏地区地球轨道和地形变化对高原气候的影响。

The highest occupied molecular orbital and lowest unoccupied molecular orbital of Alq3 band are located on the phenoxide site and pyridrl site on Alq3 molecule, respectively.

在Alq3 的电子结构中，它的最高电子占据态以及最低电子位占据态分别坐落於 phenoxide 和pyridrl 上。

Results Among the 62 cases, 23 were simple orbital wall fracture and the other 39 were complex orbital fracture.

结果 62例眼眶骨折中23例为单纯眶壁骨折，其中18例术前有复视，19例出现Ⅰ级或Ⅱ级眼球运动障碍；术后12个月时，仅5例残留Ⅰ级或Ⅱ级复视，5例有Ⅰ级眼球运动障碍。39例复合性眼眶骨折中，其中36例术前有复视，38例发生眼球运动障碍；术后12个月时，29例有复视（6例为Ⅲ级复视），22例有眼球运动障碍。

Density functional theory calculations have been carried on the molecular knot at the RB3LYP/6-31G levels. Based on the optimized geometry, the vibrational spectra, natural bond orbital and orbital energy level analysis for C30 carbyne trefoil knot have been calculated at the same level, and compared with the cyclo-C30 carbyne molecule.

本文用密度泛函方法[DFT/RB3LYP/6-31G]对分子结构和光谱性质进行了研究，在优化构型的基础上通过自然键轨道方法和轨道能级研究了它的共轭性、成键情况和稳定性，并与平面型C30卡宾环分子进行了比较。

Structural and density of state analysis shows the interaction of O atom and surface is the total contribution of valance orbital of O atom and hybridized surface orbital of NiTi alloy.

态密度分析和结构分析表明，O原子与表面的相互作用主要是由O原子价轨道和NiTi合金杂化表面轨道贡献。

Metrorrhagia is also gynaecological problems of common diseases.

崩漏是妇科常见病也是疑难症。

WordFTP gives you the convenience and timesaving you need.

wordftp让您的方便和省时您所需要的。