Potential energy curves for the X1∑ g, B1△g and B''''1∑ g states of C2 using MRCI and approximate CI methods

The potential energy curves for the X1∑ g, B1△g and B′1∑ g states of C2 have been studied by using MRCI and approximate CI methods, and are benchmarked against the calculations of full configuration interaction (FCI). The results obtained by MRCI method agree with the FCI very well, and even are accurate enough to compare other approximate methods as benchmark, when the calculations of FCI are not feasible. The approximate CI methods mentioned in this paper are reliable for treating chemical problems.     

The several transformation formula in several complex variables and its applications

In this paper, by the method of global analysis, the authors give a new global integral transformation formula and obtain the Plemelj formula with Hadamard principal value of higher-order partial derivatives for the integral of Bochner-Martinelli type on a closed piecewise smooth orientable manifold C ⁿ . Moreover, the authors obtain the composition formula, Poincaré-Bertrand extended formula of the corresponding singular integral. As the application of some results, the authors also study a higher-order Cauchy boundary problem and a regularization problem of higher-order linear complex differential singular integral equation with variable coefficients.     

Bonded excimer in stacked adenines:Semiclassical simulations

The nonradiative decay of a π-stacked pair of adenine molecules,one of which was excited by an ultrafast laser pulse,is studied by semiclassical dynamics simulations.This simulation investigation is focused on the effect of the formation of bonded excimer in stacked adenines on the mechanism of ultrafast decay.The simulation finds that the formation of the bonded excimer significantly lowers the energy gap between the LUMO and HOMO and consequently facilitates the deactivation of the electronically excited molecule.On the other hand,the formation of the chemical bond between two stacked adenines restricts the deformation vibration of the pyrimidine of the excited molecule due to the steric effect.This slows down the formation of the coupling between the HOMO and LUMO energy levels and therefore delays the deactivation process of the excited adenine molecule to the electronic ground state.     

Molecular calculations for HeH<Superscript>+</Superscript> with two-center correlated orbitals

A two-center correlated orbital approach was used to calculate the electronic ground state energy for the HeH⁺ molecular ion. The wavefunctions were constructed from the exact solution of the Schrödinger equation for the HeH⁺⁺ problem in prolate-spheroidal coordinates taken together with a Hylleraas type correlation factor. With a simple single term wavefunction, we obtained ground state energy of ?2.95308691 hartree without any variational parameters in the calculation. When a two-configuration-state wavefunction was used and effective charges were allowed to be adjusted, we found an energy of ?2.97384868 hartree, which is to be compared with ?2.97869074 hartree obtained by an 83 term configuration interaction wavefunction or ?2.97364338 hartree by an ab initio calculation (at the MP4(SDQ)/6-311++G(3df, 3dp) level) using the well-known “canned” code.     

L3实验单W产生截面及反常耦合常数的测量

使用1996和1997年在L3探测器上获得的数据,对单W粒子产生过程e⁺e^－→e^－ν_eW⁺和e⁺e^－→e⁺νe W^－的反应截面做出了测量,并根据测量结果给出WWγ三玻色子耦合的反常耦合常数为:－0.65<△κ_γ,<0.82,－1.37<λ_γ<0.92.实验结果在误差范围内是与标准模型的理论值一致的,没有发现反常耦合常数存在的迹象.     

奇A Lu同位素负宇称Yrast带的研究

利用粒子一转子模型研究了奇A Lu核负宇称Yrast态带交叉前后的能谱和跃迁几率,理论值和实验值符合得较好.研究表明,^{161,163,165,167}Lu负宇称Yrast态是三轴形变的;ab公式正确地描述了带交前后核心的转动惯量随角动量I的变化.