Potential Energy Surfaces of Nitrogen Dioxide for the Ground State

The potential energy function of nitrogen dioxide with the C2v symmetry in the ground state is represented using the simplified Sorbie-Murrell many-body expansion function in terms of the symmetry of NO2. Using the potential energy function, some potential energy surfaces of NO2（C2v, X^-^2A1）, such as the bond stretching contour plot for a fixed equilibrium geometry angle θ and contour for O moving around N-O （R1）, in which R1 is fixed at the equilibrium bond length, are depicted. The potential energy surfaces are analysed. Moreover, the equilibrium parameters for NO2 with the C2v, Cs and Dsn symmetries, such as equilibrium geometry structures and energies, are calculated by the ab initio （CBS-Q） method.     

Analytical potential energy function for the electronic states 2^∏1/2 and 2^∏3/2 of O^x2 （x=＋1, -1）

The splitting of potential energy levels for ground state X^2∏g of O^x2 （x = ＋1,-1） under spin-orbit coupling （SOC） has been calculated by using the spin-orbit （SO） multi-configuration quasi-degenerate perturbation theory （SO-MCQDPT）. Their Murrell-Sorbie （M S） potential functions are gained, and then the spectroscopic constants for electronic states 2^∏1/2 and 2^∏3/2 are derived from the M S function. The vertical excitation energies for O^x2 （x = ＋1,-1） are v[O2＋1^（2∏3/2→X^2∏1/2）] =195.652cm^-1, and v[O2^-1（2^∏1/2 →X^2∏3/2）] =182.568cm^-1, respectively. All the spectroscopic data for electronic states 2^∏1/2 and 2^∏3/2 are given for the first time.     

Spin polarization effect of Ni2 molecule

The density functional theory （DFT） method （b3p86） of Gaussian 03 is used to optimize the structure of the Ni2 molecule. The result shows that the ground state for the Ni2 molecule is a 5-multiple state, symbolizing a spin polarization effect existing in the Ni2 molecule, a transition metal molecule, but no spin pollution is found because the wavefunction of the ground state does not mingle with wavefunctions of higher-energy states. So the ground state for Ni2 molecule, which is a 5-multiple state, is indicative of spin polarization effect of the Ni2 molecule, that is, there exist 4 parallel spin electrons in Ni2 molecule. The number of non-conjugated electrons is greatest. These electrons occupy different spatial orbitals so that the energy of the Ni2 molecule is minimized. It can be concluded that the effect of parallel spin in the Ni2 molecule is larger than that of the conjugated molecule, which is obviously related to the effect of electron d delocalization. In addition, the Murrell-Sorbie potential functions with the parameters of the ground state and other states of the Ni2 molecule are derived. The dissociation energy De for the ground state of the Ni2 molecule is 1.835 eV, equilibrium bond length Re is 0.2243 nm, vibration frequency we is 262.35 cm^-1. Its force constants f2, f3 and f4 are 1.1901 aJ.nm^-2, -5.8723 aJ.nm^-3, and 21.2505 aJ.nm^-4 respectively. The other spectroscopic data for the ground state of the Ni2 molecule ωeχe, Be and αe are 1.6315cm 2, 0.1141 cm^-1, and 8.0145× 10^-4 cm^-1 respectively.     

LiH分子X^1∑^＋、A^1∑^＋和B^1П态的势能函数

利用SAC／SAC—CI方法，使用D95（d）、6-311G＊＊及CC—PVTZ等基组，对LiH分子的基态（X^1∑^＋）、第一激发态（A^1∑^＋）及第二简并激发态（B^1П）的平衡结构和谐振频率进行了优化计算．通过对三个基组的计算结果的比较，得出了D95（d）基组为三个基组中的最优基组的结论；使用D95（d）基组，利用SAC的GSUM（Group Sum of Operators）方法对基态（X^1∑^＋）、SAC—CI的GSUM方法对激发态（A^1∑^＋和B ^1П）进行单点能扫描计算，用正规方程组拟合Murrell—Sorbie函数，得到了相应电子态的完整势能函数；从得到的势能函数计算了与基态（X ^1∑^＋）相对应的光谱常数，结果与实验数据较为一致．     

Electronic state and potential energy function for UH^2＋

Our theoretical study on UH^{2+}( X^4Σ) using a density functional method shows that its potential energy curve has both minimum and maximum, which is the so-called "energy trapped" molecules. This sort of potential maximum is mainly caused by Coulomb repulsion. We have proposed the perturbation effect of ionic charges to explain the existence of the potential maximum for diatomic ions, and derived an analytic potential energy function has been derived, and the force constants and spectroscopic data are obtained. Finally, the vertical ionization potential for UH^{2+} has been calculated as well.     

国债发行与国民经济发展关系的定量研究

改革开发以来,中国国债发行规模逐年扩大,国债已影响到了国民经济的各个层面.国债发行规模适度问题已成为国债研究的中心问题.影响我国国债发行规模的最主要因素是什么?怎样度量中国国债的适度规模?这些问题已引起理论界的广泛注意,但迄今未有定论.本文采用现代经济计量及统计分析方法,对国债发行与国民经济发展之间的关系进行了定量分析,得出国债发行对国民经济发展的积极推动作用.希望所得结论能对国债规模管理提供参考.本文是以"实际数据蕴涵着规律"观点为基础,从三方面定量探索了国债发行与国民经济发展的关系.     

知形反射柱体近旁双环天线输入阻抗的计算

本文用矩量法与几何绕射理论相结合的混合方法计算了矩形反射柱体近旁非标准圆形双环天线的输入阻抗,并将计算结果与实验结果进行了比较。     

氧化铝柱上的Beckmann重排反应——一个新的异(口恶)唑啉环合副产物

在氧化铝柱上进行Beckmann重排反应,经Craig等证明是一个反应温和,得率高的反应。我们在研究吗啡受体激动剂和拮抗剂的工作中,用7α乙酰基6.14乙烯撑-四氢蒂巴因肟的对甲苯磺酸酯(la)和它的N-烯丙基类似物1b,在氧化铝柱上成功地进行了Beckmann重排反应,合成了相应的7α-乙酰胺基衍生物2a得率65%,和2b得率55%。同时,在苯-氯仿洗脱液中还得到一个极性较小的化合物3a得率7.7%,和3b得     

Reissner—Nordstrm度规中(电荷守恒下)的引力质量亏损

本文在文献[1,3]讨论荷电静态和球对称度规下的引力质量亏损的基础上进一步讨论电荷守恒的情况。并计算了亏损以后的质量M随初始质量M_。、荷质比α和半径γ的各种变化曲线。