超高压气瓶初始共振频率的理论计算与分析

在对气瓶进行假设中,讨论了球形封头对瓶长的影响,用舍去封头、保留封头、几何中心等效法和重心等效法四种假设方式对封头进行了处理;通过运用板壳振动理论对超高压气瓶进行了振动特性的理论计算,得到了引起此类气瓶发生共振的初始频率;运用ANSYS仿真计算得到的结果与板壳振动理论所得结果进行比较,得出运用重心等效法对气瓶进行振动特性的理论计算为最接近的;经与ANSYS仿真计算进行比较,得到用壳理论计算超高压气瓶初始共振频率是合适的结论。

H2 Dissociation by Au1-Doped Closed-Shell Titanium Oxide Cluster Anions

Dissociation of molecular hydrogen （H2） is extensively studied to understand the mechanism of hydrogenation reactions. In this study, H2 dissociation by Aul-doped closed-shell titanium oxide cluster anions AuTi3O7 and AuTi3O8 has been identified by mass spectrometry and quantum chemistry calculations. The clusters were generated by laser ablation and mass- selected to react with H2 in art ion trap reactor. In the reaction of AuTi3O8 with H2, the ion pair Au＋-O22 rather than Au＋-O2 is the active site to promote H2 dissociation. This finding is in contrast with the previous result that the lattice oxygen is usually the reactive oxygen species in H2 dissociation. The higher reactivity of the peroxide species is further supported by frontier molecular orbital analysis. This study provides new insights into gold catalysis involving H2 activation and dissociation.

Theoretical Study on N=126 Shell Evolution

The nuclei around magic number N=126 are investigated in the deformed relativistic mean field (RMF)model with effective interactions TMA.We focus investigations on the N=126 isotonic chain.The N=126 shellevolution is studied by analyzing the variations of two-neutron (proton) separation energies,quadruple deformations,single particle levels etc.The good agreement of two-neutron separation energies between experimental data and calculatedvalues is reached.The RMF theory predicts that the sizes of N=126 shell become smaller and smaller withthe increasing of proton number Z.However,the N=126 shell exists in our calculated region all along.According tothe calculated two-proton separation energies,the RMF theory suggests ^(220)Pu is a two-proton drip-line nucleus in theN=126 isotonic chain.

On the performance of the open-shell perturbation theory

A few open-shell molecules are taken as examples in order to examine the performance of the open-shell perturbation theory for electron correlation(J Chem Theory Comput,2009,5:931–936).The convergence of the perturbation series is shown to be stable for the doublet state of NH2 at both the equilibrium and stretched geometries.The equilibrium bond lengths,and harmonic and anharmonic vibrational frequencies are calculated for NO(X2),OH(X2),CH(X2)and NH(X2)with different second-order perturbation theories at the cc-pVDZ,cc-pVTZ and cc-pVQZ levels.The ground state energies of BeF(X2+), MgH(X2+)and the HCCl triplet state have also been computed with various perturbation theories and compared with configuration interaction with single and double excitations(CISD)and CISD+Davidson correction.The energy difference between the formaldehyde(H2CO + )and hydroxymethylene(HCOH+)radical cations has been computed.Our perturbation theory predicts correctly that H2CO + is more stable than HCOH+.However,calculations using UMP2,CASPT2,the Z-averaged perturbation theory and restricted Mφller–Plesset theory fail even to produce the correct sign of the energy difference.

质子数Z分别位于Ru之上和之下的A～(100～126)丰中子原子核三轴形变在原子核形状变迁和共存中的重要作用(英文)

基于Ru(Z=44)丰中子同位素中存在最大三轴形变的理论预言和实验证据,综述了近年来Rh(Z=45),Pd(Z=46),Ag(Z=47),Cd(Z=48)(质子数Z位于Ru,Z=44之上)及Zr(Z=40),Nb(Z=41),Mo(Z=42),Tc(Z=43)(质子数Z位于Ru,Z=44之下)的A～(100～126)丰中子同位素中关于三轴形变的形状变迁和形状共存系统性研究的重要进展。252Cf自发裂变瞬发γ射线γ-γ-γ三重符合、特别是新建立的γ-γ-γ-γ四重符合数据的系统观测和研究,在Ru,Pd,Cd和Nb丰中子同位素中显著扩展或首次观测到了一系列能带,为这个核区原子核形状的研究提供了新的、重要的实验数据。联系此前报道的有关进展,使用PES,TRS,PSM,CCCSM和SCTAC理论模型计算拟合新的实验数据,在该核区沿同中素和同位素链,并随自旋和激发能变化各自由度,跟踪原子核形状渐进变化,获得了新的系统性研究成果,显著扩展和深化了人们对原子核形状变迁和形状共存的认知。对于Ru及其上的Rh(Z=45),Pd(Z=46),Ag(Z=47)和Cd(Z=48)丰中子同位素的研究表明:Rh丰中子核具有比最大值稍小的三轴形变,γ=-28°,并在103–106Rh同位素链上鉴别出了手征对称破缺;在三轴形变核112Ru和114Pd(N=68)中发现了三轴原子核的摆动运动,该摆动运动也可能在114Ru(N=70)中存在;观察到了从具有最大三轴形变的110,112Ru中手征破缺到稍小三轴形变的112,114,116Pd中扰动的手征破缺的过渡;在较软的Ag核中观察到了丰富的谱学结构,在104,105Ag中鉴别出了可能的手征对称破缺,在较重的115,117Ag中提出了趋于三轴形变的γ软度;具有小形变的Cd核的能级结构被解释为准粒子耦合、准转动和软三轴形变;最近的库伦激发的研究提供了Z=50,N=82满壳附近122,124,126Cd核中出现核集体性的实验和理论证据;上述研究成果展现出从Ru中的最大三轴形变(γ=-30°,三轴形变极小增益为0.67 Me V),经具有大三轴形变的Rh核(γ=-28°),到Pd核中的稍小、但稳定于中等自旋到高自旋区的三轴形变(γ～-41°,三轴形变极小增益为0.32 Me V),再经Ag核中的γ软度,最后到具有很小形变、但仍出现集体性质、包括软三轴形变的Cd核的过渡。对于Pd核转动带交叉系统性的研究揭示了其第一带交叉(νh11/2)2中子转动顺排的上行γ驱动,和第二带交叉(πg9/2)2质子转动顺排的下行γ驱动效应,成功地解释了114Pd中的三轴摆动运动,并给出了110-118Pd同位素链中理论早已预言、而比早期理论预言更为完整准确的形状渐进变迁和形状共存的图像。根据该核区的系统研究,发现最大三轴形变出现在112Ru,而在相邻的偶Z(Pd)同位素链,三轴形变极小的中心在114Pd,两者均为N=68。上述系统性研究沿相邻的Ru和Pd偶Z同位素链,在N=68同中素中鉴别出最大三轴形变,均比理论预言的108Ru和110Pd多4个中子。在Z值位于Ru(Z=44)之下的Zr(Z=40),Nb(Z=41),Mo(Z=42)and Tc(Z=43)丰中子同位素中,Y和Zr核具有很强的轴对称四极形变,而在较重的Zr同位素中出现了γ自由度;较重的Nb核(A=104～106)基态具有中等程度的软三轴形变和强四极形变,随着自旋和激发能的增加,过渡到接近于轴对称的强四极形变;而较轻的Nb核(A 103)基态均接近轴对称形状;在Nb同位素链上基态由球形到强四极形变的形状突变发生在100Nb(N=59),在100–106Nb同位素链中基态的软三轴形变随中子数增加而增加;在Nb核中还观察到关于软三轴形变的形状共存;Mo核具有大的三轴形变,观察到了γ振动和手征对称破缺;Tc核具有比最大值稍小的三轴形变,γ=-26°,并观察到了手征对称破缺。质子数Z从41到48的A～(100～126)丰中子同位素,特别是Pd和Nb同位素,呈现出关于三轴形变的过渡特征。