Cyberbullying: Effect of emergency perception on the helping tendencies of bystanders

The effect of the emergency perception of bystanders of cyberbullying victims on helping behaviors is often neglected in research on cyberbullying. In this study, we explored the influence of this cognitive factor on cyber-bystanders’ helping tendencies as well as elucidated possible underlying processes. The results of two studies were reported. In Study 1, 150 undergraduates read a true case of a girl experiencing cyberbullying. The results indicated that when the participants perceived the victim’s situation to be more critical (i.e., higher emergency perception), their helping tendencies were stronger, partly through increased state empathy followed by feelings of responsibility to help. In Study 2, we randomly assigned 300 undergraduates to two groups. The low emergency group read the same cyberbullying case as Study 1, whereas the cyberbullying case read by the high emergency group contained additional emergency information of the victim. The results indicated that the high emergency group expressed stronger helping tendencies than did the low emergency group. This effect was caused by a stronger perception that the victim was in an emergency situation, which not only strengthened the participants’ helping tendencies directly but also indirectly through increasing their state empathy and feelings of responsibility to help.     

TDPAC and first-principles study of electronic and structural properties of a Pd-vacancy complex in undoped germanium

Pd is one of the metals suitable for inducing low-temperature crystallization in Ge. However, it is not clear how residual Pd atoms are integrated into the Ge lattice. Therefore, time-differential γ–γ perturbed angular correlations (TDPAC) technique using the ¹⁰⁰Pd(→¹⁰⁰Rh) nuclear probe produced by recoil implantation has been applied to study the hyperfine interactions of this probe in single-crystalline undoped Ge. A Pd-vacancy complex aligned along the <111> crystallographic direction with a unique interaction frequency of 8.4(5) Mrad/s has been identified. This complex was measured to have a maximum relative fraction of about 76(4)% following annealing at 350 ^°C. Further annealing at higher temperatures reduced this fraction, possibly via dissociation of the complex. Calculations suggest dissociation energy of 1.94(5) eV for the complex. DFT calculations performed in this work are in reasonable good agreement with the experimental values for the electric-field gradient of the defect complex in Ge and Si for comparison. The calculations predict a split-vacancy configuration with the Pd on a bond-centred interstitial site having a nearest-neighbour semi-vacancy on both sides (V-Pd_BI-V) in Ge and Si.     

Theoretical study of the structural,elastic and thermodynamic properties of chalcopyrite ZnGeP2

The structural, elastic, and thermodynamic properties of ZnGeP₂ with chalcopyrite structure are investigated using the pseudo-potentials plane wave method based on the density functional theory with the generalized gradient approximation. The lattice parameters (a, c and u) are directly calculated and agree well with previous experimental and theoretical results. The obtained negative formation enthalpy shows that ZnGeP₂ crystal has strong structural stability. We have also calculated the bulk modulus B and the elastic parameters (C₁₁, C₁₂, C₁₃, C₃₃, C₄₄, and C₆₆) which have not been measured yet. The accuracy and reliability of the calculated elastic constants of ZnGeP₂ crystal are discussed. In addition, the pressure and temperature dependencies of the lattice parameters, bulk modulus, Debye temperature, Grüneisen parameter, entropy, volume thermal expansion coefficient, and specific heat capacity are obtained in the ranges of 0–20 GPa and 0–1200 K using the quasi-harmonic Debye model. To our knowledge this is the first quantitative theoretical prediction of the thermodynamic properties for ZnGeP₂ compound and still awaits experimental confirmations.     

The mechanism of ethylene polymerization by nickel salicylaldiminato catalysts - Agostic interactions and their kinetic isotope effects

The ethylene polymerization reaction of a neutral nickel catalyst was studied by DFT calculations at the Becke3LYP/6-31G(d) level of theory. As in related cases a β-agostic bond stabilizes the nickel alkyl ground states. Transition states for the insertion of the olefin show a distinct α-agostic interaction, which has not been observed for late metal polymerization catalysts before. An ethylene-alkyl complex was identified as the resting state of the reaction. The overall barrier height of the reaction amounts to 17.54 kcal/mol, which slightly increases to 17.60 kcal/mol for the polymerization of deuterated ethylene. Therefore, a small positive kinetic isotope effect (k_H/k_D = 1.09) can be calculated, which is caused by the α-agostic interaction in the transition state. A comparison to other late metal based polymerization systems reveals that the ethylene coordination step of highly active catalysts is significantly lower in energy compared to catalysts which are only moderately active.     

铁分子Fe2的自旋极化效应

采用密度泛函方法(B3P86)对 Fe_2分子结构进行了优化.计算结果中未观察到自旋污染,基态波函数与高态波函数并未混杂,结果表明,Fe_2中有8个未配对电子,这些电子空间分布不同和自旋平行产生的自旋极化效应,使 Fe_2能量最低.计算结果表明,Fe_2分子的基态是~9∑_g~ ,并非~7Δ_u,进而表明 Fe_2的自旋平行效应比电子自旋配对效应要强.计算得到该分子基态的二阶、三阶和四阶力常数分别为1.4115×10~(-2)aJ/nm~2、-37.1751×10~3aJ/nm~3和 98.7596×10~4aJ/nm~4；光谱数据ω_eχ_e、B_e、α_e分别为0.3522、0.0345、 0.4963×10~(-4)cm~(-1)；离解能为3.5522eV,平衡键长为0.2137nm,振动频率为292.914cm~(-1)；并得到了 Murrel-Sorbie 函数.     

Optimal Control of Non-well-posed Heat Equations

This work is concerned with Pontryagin＇s maximum principle of optimal control problems governed by some non-well-posed semilinear heat equations. A type of approach to the non-well-posed optimal control problem is given.     

基于MATLAB的异步电动机线性化控制系统的仿真

从异步电动机在同步旋转坐标系下的状态方程出发，在一定的条件下，对其系数矩阵简化．推出异步电动机的线性化控制模型．并基于该模型得出异步电动机的线性化控制系统．以给定电机为例，对该模型的有效性、响应用MATLAB进行仿真分析．验证的结果说明上述模型具有实用价值．     

氟代吡啶阳离子的理论研究

利用量子化学密度泛函理论B3LYP方法及 6 31G(d ,p)、6 311G(d ,p)、6 31+G(d ,p)和 6 311+G(d ,p)基组对五氟代吡啶、2 ,6 二氟代吡啶和 2 氟代吡啶分子的阳离子进行了计算研究 .B3LYP构型优化和频率分析计算结果表明这三种氟代吡啶阳离子的结构分别具有C2v、C2v和Cs 对称性 ,电子基态分别为2 A2 、2 A2 和2 A″ .对离子和分子的计算构型做了比较 .利用B3LYP方法和不同的基组对这三种阳离子及其分子进行了自然布居分析计算 .用B3LYP方法对这三种阳离子 (自由基 )中的超精细结构进行了计算 ,对五氟代吡啶、2 ,6 二氟代吡啶和2 氟代吡啶分子的垂直电离势和绝热电离势进行了计算 ,与实验值符合得很好