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51.
基于PuH_2分子基态(X~7A_1)的分析势能函数,用准经典的Monte-Carlo轨线法 对Pu(~7Fg)+H_2(X~1∑_g~+,0,0)的分子反应动力学过程进行了计算。结果表明 :Pu(~7F_g)与H_2(X~1∑_g~+,0,0)碰撞是弹性碰撞。 相似文献
52.
钙钛矿型La_((1 x)/2)Sr_((1-x)/2)Co_(1-x)Cu_xO_3催化CO氧化活性与表征 总被引:1,自引:0,他引:1
研究了钙钛矿型LaSrCoCu_xO_3催化剂对CO氧化反应的催化活性及其表面氧的催化作用.结果表明,x=0.4的催化剂对CO氧化具有最高催化活性,常压及本实验条件下CO完全氧化的最低温度为168℃;催化剂均为氧缺陷化合物,吸附于表面晶格氧缺陷上的吸附氧是CO氧化反应的活性氧物种;并发现催化剂中存在有非常价态的C04 ,认为CO氧化反应是通过吸附氧调变Co3 和Co4 价态而进行. 相似文献
53.
本文采用等温溶解平衡法研究了四元交互体系Li+,Mg2+/CI-,SO-H2O25℃的机关系和平衡液相的物化性质(密度、粘度、电导率、折光率和pH).该体系25℃有七个相区Li2SO4·H2O,MgSO4·7H2O.MgSO4·6H2O.MgSO4·5H2O,MgC12,6H2O,LiCI.MgCl2.7H2O,LiCI·H2O,十一条单变量线,五个共饱点.其中LiCI·H2O+LiCI·MgCl2·7H2O+Li2SO4·H2O为一致零变量点.与文献中的研究结果比较,我们得到两个新相区MgSO4·6H2O和MgSO4·5H2O.用经验和半经验公式计算了平衡液相的密度、折光率.由实验测定的溶解度数据求得了高锂浓度下的Pitzer参数.对该体系25℃溶解度进行了理论计算复证. 相似文献
54.
Errol Lewars 《Journal of Molecular Structure》1996,360(1-3):67-80
Ab initio calculations have been performed on benzooxirene, the corresponding oxo carbene (“ketocarbene”), and the transition state linking the two. At the highest level used, QCISD(T)/6-31G*//MP2(FULL)/6-1G* with MP2(FULL)/ 6-31G* zero point energy corrections, the relative energies of the oxirene, the transition state and the carbene are 0, 24.6, and −17.8 kJ mol−1. Correlation energy effects are very important in this system: at the QCISD(T) level the oxirene lies above the carbene, as at the MP4 and HF levels, but at the MP2 level the ordering is reversed. Benzooxirene is probably slightly nonplanar: the HF/6-31G* geometry is C2v but the MP2(Fermi contact)/6-31G* geometry is Cs with a 6-/3-ring coplanarity deviation of about 6.9 °, although in the MP2(FULL)/6-31G* geometry this is reduced to about 3.1 °. 相似文献
55.
在滴汞电极上研究了硝基苯、对硝基甲苯、间二硝基苯及2,4-二硝基氯苯的电化学行为,并用量子理论对四种硝基苯化合物的反应活性进行了预测,理论与试验结果基本一致,据此提出了预测分子的电化学活性的方法。 相似文献
56.
The spherical cell model of colloidal solutions is applied in calculations of the osmotic pressure of micellar systems. The predictions of the nonlinear Poisson-Boltzmann equation (MPB) and of the Modified Poisson-Boltzmann equation (MPB) containing the leading terms of the fluctuation potential and the exclusion volume corrections to the mean potential acting on simple ions are compared with the results of recent computer simulations. Both PB and MPB seem satisfactory for solutions with monovalent counterions while the MPB is preferable for studies of the solutions containing divalent countenons.On leave from the University of Ljubljana, Ljubljana, Yugoslavia 相似文献
57.
The harmonic vibrational force fields and the IR spectrum of XSO2NCO (X= F, C1) molecules have been studied usingab initio HF/SCF method with the 6-31G’ basis set. Theab initio harmonic force fields are scaled empirically using the scaled quantum mechanical (SQM) method of Pulay. A set of scale factors
are optimized by the least-squares fitting to the experimental frequencies of FSO2NCO and then are transferred to CISO2NCO to give ana priori prediction of its fundamental frequencies. The average deviations between the theoretical frequencies and the experimental
values for FSO2NCO and C1SO2NCO are 3 and 5 cm-1, respectively. The assignments of the fundamentals for these two molecules are also made atcording to the potential energy
distributions and theab initio IR intensities
Project supported by the National Natural Science Foundation of China (Grant No. 29673029) 相似文献
58.
59.
NaAg3S2, a Thioargentate Containing the Anionic Cluster [Ag6S4]2? . Dark-red octahedrally shaped crystals of NaAg3S2 could be obtained by the reaction of NaAg(CN)2 and NaCN in a stream of hydrogen sulfide at 630 K. NaAg3S2 crystallizes cubic, a=12.358(1) Å, space group Fd3 m, Z=16. The structure was determined from four-circle diffractometer data. NaAg3S2 contains the anionic cluster [Ag6S4]2?. The structure can be traced back to the spinel structure typ. An extended Hückel calculation for the cluster anion, which is considered to be isolated, shows weak bonding silver-silver interactions. NaAg3S2 is diamagnetic at room temperature. 相似文献
60.
Two simple methods to calculate the area and volume called improved square gridmethod and cube cutting method are proposed in this paper. For any plane curve orspace surface satisfying certain conditions, by our method, the error of measurement isof the second infinitive order of measuring unit (the side length of the square grid or theside length of the little cube) when the unit is small enough. And when some properties ofthe curve or the surface can be found or its varying bounds can be evaluated, it is pointedout, in order to make the error smaller than any given value, how small the length of themeasuring unit should be. 相似文献