价电子

The valence electron structure parameters of mw alloy heat-resistant steel in common use were analyzed on the basis of the empirical electronic theory of solids and molecules.

利用固体与分子经验电子理论对常用低合金耐热钢的价电子结构进行了计算。

Except for the transitional elements, valency electrons are in the outermost electron shell.

除去过渡元素外，价电子位于最外面的电子层。

The geometries for three electronic states are optimized at CASSCF level and the energies of these electronic states were located adiabatically at CASSCF,SS-CASPT2 and MS-CASPT2 level.

利用垂直激发计算确定了3个里德堡态、11个价电子态的电子结构以及在三种理论水平上(CASSCF，SS-CASPT2和MS-CASPT2)的能量信息。

Sythesizing thevalence electron number, electronegativity and atomatic radius of the alloying element, thecharacteristic value may be fixed at 4.223 in Ti alloy, and which may be expressed as4.223=∑N_if_i+0.310△x / x_+0.551 △r / r_Ti

综合合金元素的价电子数、化学负电性和原子半径三个因素，钛合金中ω相形成的特征值可定为4.223，其表达式为 4.223=∑Nf_i+0.310Δx/x_+0.551Δr/r_Ti

Atomic parameter-artificial neural network method has been applied to study the regularities of the mutual solubility, the consolute temperatures, and the composition of monotectic points of molten salt-liquid metal systems.

应用原子参数（阴阳离子半径，价电子数，表征金属元素价电子云密度的参数）-人工神经网络方法研究了熔盐-液体金属系的互溶度，会溶温度及偏晶点成分的规律。

It is the first time to use the " soft ball model" theory of duster to explain the structure of Yn ( n=2-8),and adopt the "shell model" theory and assigning equally delocalize valence electrons of cluster to elucidate the relativity of structure and stability of doped cluster of noble metal Au,,Y(l -9) successfully.

首次利用团簇的&软球模型&理论解释了Y_n(n=2-8)的基态结构，采用团簇的&壳层模型&和价电子离域均分理论成功地阐明了贵金属掺杂团簇Au_nY(n=1-9)的结构与稳定性的关系。

The higher-order relativistic contribution and QED correction to the energy is estimated under a hydrogenic approximation.

通过引入价电子的有效核电荷，在类氢近似下，估算了对能量的高阶相对论修正和QED修正。

Based on calculating the first-order corrections to the energy from relativistic and mass-polarization effects, we estimate the higher-order relativistic contribution and QED correction to the energy under a hydrogenic approximation. The transition energies, wavelengths and oscillator strengths for the 1s23s-1s2np transitions of this ion are calculated.

在计算相对论效应和质量极化效应对体系能量的一级修正的基础上，通过引入价电子的有效核电荷，在类氢近似下，估算了对能量的高阶相对论修正和QED修正，计算了该离子1s23s-1s2np的跃迁能，波长和在三种规范下的振子强度。

The electron densities of statesof GaN under different biaxial stress field were calculated. The theoretical Auger spectra N KVV of various stress conditions were obtained by convoluting the DOS and fitting the experimental spectra.

通过第一性原理计算模拟GaN在不同双轴压应力场中的电子结构，根据拟合实验谱确定的组合系数，模拟出不同应变/应力下的N KVV的理论俄歇价电子谱；标定应变/应力与俄歇电子谱广义位移的定量关系。

Establishment of non-contact nanoscale measurement of local electrical properties (local charge and local electric field).The local electron concentration of N atom in Al_xGa_(1-x)N with different Al mole fraction were calculated and the concentration was found to increase with the increase of Al fraction.

利用第一性原理方法分别计算了不同Al组分的Al_xGa_(1-x)表面的N原子周围局域电子密度和相应的态密度，模拟不同电子密度N KVV论俄歇价电子谱主峰强度N_与次峰的N_的比值，发现了比值随电子密度的增加而线性增加的现象。

According to the clear water experiment, aeration performance of the new equipment is good with high total oxygen transfer coefficient and oxygen utilization ratio.

曝气设备的动力效率在叶轮转速为120rpm～150rpm时取得最大值，此时氧利用率和充氧能力也具有较高值。

The environmental stability of that world - including its crushing pressures and icy darkness - means that some of its most famous inhabitants have survived for eons as evolutionary throwbacks, their bodies undergoing little change.

稳定的海底环境─包括能把人压扁的压力和冰冷的黑暗─意谓海底某些最知名的栖居生物已以演化返祖的样态活了万世，形体几无变化。