用杂化CIS-DFT方法研究外电场对乙烯激发态的影响

采用杂化CIS-DFT方法研究了外电场对乙烯分子基态和激发态性质的影响，结果表明外电场对分子几何结构，总能量，偶极矩，极化率，振子强度和激发能有显著影响。CIS-DFT的优点在于它能确定外场下分子的对称性并且给出正确的激发顺序以及分子轨道的电子组态，由此导出乙烯分子的激发态，计算结果与实验一致。首次研究了乙烯分子的外电场效应。与其他从头算方法相比，杂化CIS-DFT方法计算精度和效率相对较高，可用于研究大分子体系。     

Coulomb interaction symmetries and the Mayer series in the two-dimensional dipole gas

We study the Mayer series of the two-dimensional dipole gas in the high-temperature, low-density regime. Without performing any multiscale analysis, we obtain bounds showing that the Mayer coefficients are finite in the thermodynamic limit. These bounds are obtained by exploiting a particular partial symmetry of the interaction (which we nameO-symmetry), already used in some problems related to the two-dimensional Coulomb gas. By direct bounds on some Mayer graphs we also conjecture that any technique based uniquely on theO-symmetry will not be sufficient to prove analyticity of the series.     

沿轴线方向匀速直线运动的电偶极子的电场

本文利用相对论变换关系计算了沿轴线方向匀速直线运动的电偶极子的电场。     

Initial condition for evolution of the perturbative QCD Pomeron in a nucleus

We show that subdominant terms obtained using the reggeized gluon diagram technique, which should be added to Pomeron fan diagrams with the triple-Pomeron interaction, can be taken into account exactly if the initial condition for the evolution is chosen in the Glauber form. This demonstrates the complete equivalence of the dipole picture and the reggeized gluon technique in the high-energy limit not only in the leading order but also in the next order. __________ Translated from Teoreticheskaya i Matematicheskaya Fizika, Vol. 148, No. 1, pp. 57–63, July, 2006.     

Transition energy and dipole oscillator strength of 1s23d- 1s2nf transitions for Sc18+ ion

The transition energies of the 1s²3d-1s² nf (4⩽n⩽9) transitions and fine structure splittings of 1s² nf (n⩽9) states for Sc¹⁸⁺ ion are calculated with the full-core plus correlation method. The quantum defect of 1s² nf series is determined by the single-channel quantum defect theory. The energies of any highly excited states with n⩾10 for this series can be reliably predicted using the quantum defect as function of energy. Three alternative forms of the dipole oscillator strengths for the 1s²3d-1s² nf (n⩽9) transitions of Sc¹⁸⁺ ion are calculated with the transition energies and wave functions obtained above. Combining the quantum defect theory with the discrete oscillator strengths, the discrete oscillator strengths for 1s²3d-1s² nf (n > 9) transitions and the oscillator strengths densities corresponding to the bound-free transitions are obtained. __________ Translated from Chinese Journal of Atomic and Molecular Physics, 2005, 22(4) (in Chinese)     

Sorption of water and organic solutes in polyimide films and its effects on dielectric properties

The effect of structure on the sorption kinetics of water and of various organic solutes into polyimide (PMDA-ODA) thin films was studied. The major techniques employed include measurements of sorption kinetics, density, and dielectric relaxation. More solute uptake, lower densities and higher diffusivities were observed for films cured at lower temperatures. By measuring both changes of mass and of density, the volume expansion of the polymer due to each solute was obtained; this was found to be proportional to the molar volume of the solute. The two dielectric relaxation peaks (denoted by γ₁ and γ₂) due to water (and other solutes) were studied in detail to obtain the relevant activation energies and the separate dipole moments. While water and methylene chloride appear in both γ₁ and γ₂ configurations, methyl and ethyl alcohol appear mainly as γ₂, while acetic acid is primarily γ₁. It was concluded that the γ₁ configurations are relatively homogeneously distributed throughout the polymer, involving loose bonding to the polymer structure, while the γ₂ configurations involve small clusters, probably chains of molecules. © 1993 John Wiley & Sons, Inc.     

Computer investigation of physical properties of water clusters. 1. Stability

The method of molecular dynamics is applied to investigate the stability of water clusters containing up to 90 molecules. With increasing size of aggregates, (H₂O)_n≥10 10, their thermal stability strengthens. Mechanical stability of great clusters keeps the quickly reached level, and the coefficient of dielectric stability passes through the maximum at n = 50.     

偶极矩与选择性分子间引力

选择性分子间引力是指不同分子或同一分子上的两个集团之间的相互作用.两个集团之间的作用比组成两个集团的原子之间作用的总和要大,而且只有当两个集团的电子性质和空间结构都适应时,才表现出较强烈的作用.可以设想,在非极性溶剂中,两种溶质分子之间有无选择性分子间力,对体系的电性质,例如介电常数、摩尔极化度和溶质的平均偶极矩等,将发生不同影响,我们选择了由色谱法证实存在选择性分子间力的十余对分子,通过介电常数的测定和溶质分子平均偶极矩的计算,进一步证实选择性分子间力的存在及产生的影响.     

耗散环境下原子-库场相互作用系统中原子的偶极压缩特性

运用全量子理论并结合数值计算方法,研究了处于真空库和热库中原子系统的偶极压缩特性,讨论了原子的初态以及热库的平均光子数对原子偶极压缩特性的影响.研究表明:真空库中,初始处于基态和激发态的叠加态原子,当激发态的粒子布居概率少于基态时,原子的偶极压缩无限接近于零而永远不消失;反之,原子的偶极压缩将在有限的时间内消失;热库中,不管原子初始处于什么态,其偶极压缩都在有限的时间内消失,并且随着热库的平均光子数的增大而消失得越快。     

原子偶极压缩的相干控制和Cauchy-Schwarz不等式的破坏

通过研究孤立二能级原子与双模纠缠相干光场的相互作用,分析了体系中原子偶极压缩量子效应的时间演化规律.体系中作用场模的性质决定了原子偶极压缩程度;同时定义了体系的Cauchy-Schwarz不等式破坏参数ΔV,研究了不同条件下参数ΔV的时间演化特性,Cauchy-Schwarz不等式破坏程度和体系中所具有的非经典特性是一致的;即可以通过调控相干场参数来远程控制体系中的非经典特性. 关键词： 量子光学 双模纠缠相干态 偶极压缩效应 Cauchy-Schwarz 不等式