水分子OH键振动能谱的计算

假定自陷作用的强度与激发态相关，定性地分析了能量随参数变化的规律，并根据已知低能级的实测数据，拟合出了参数与激发态能级层次序数ｎ之函数关系，并以此计算较高能级的理论值，得到了更好的结果。

Effect of Excited-state Substituent Constant on the UV Spectra of 1,4-disubstituted Benzenes

A correlation equation between the UV absorption wavenumbers of 1,4-disubstituted benzenes and the excited-state substituent constant was obtained. For 80 sorts of 1,4- disubstituted benzenes, the correlation coefficient was 0.9805, and the standard deviation was only 672.27 cm^-1. The results imply that the excited-state substituent constant can be used productively for research on UV energy of 1,4-disubstituted benzenes. The present method provides a new avenue to study the UV absorption spectra of aromatic systems with the excited-state substituent constant, and it is helpful to understand the effect of substituent electrostatic effects on the chemical and physical properties of conjugated compounds with multiple substituents in excited state.

Substituent Effects on Reduction Potentials of Meta-substituted and Para-substituted Benzylideneanilines

Effects of meta-substituent of 3,4＇/4,3＇/3,3＇-substituted benzylideneanilines （XBAYs） on the electrochemical reduction potentials （E（Red）） were investigated, in which 49 samples of target compounds were synthesized, and their reduction potentials were measured by cyclic voltammetry. The substituent effects on the E（Red） of target compounds were analyzed and an optimality equation with four parameters （Hammett constant a of X, Hammett constant a of Y, excited-state substituent constant σexCC of X, and the substituent specific cross-interaction effect △σexCC2 between X and Y） was obtained. The results show that the factors affecting the E（Red） of 3,4＇/4,31/3,3P-substituted XBAYs are different from those of 4,4＇-substituted XBAYs. For 3,4＇/4,3＇/3,3＇-substituted XBAYs, σ（X） and σ（Y） must be employed, and the contribution of △σexCC2 is important and not negligible. Compared with 4,4＇-substituted XBAYs, X group contributes less to 3,4＇/4,3＇/3,3＇-substituted XBAYs, while Y group contributes more to them. Additionally, it was observed that either para-substituted XBAYs or meta-substituted XBAYs, the substituent effects of X are larger than those of Y on the E（Red） of substituted XBAYs.

Evaluating First-Order Molecular Properties of Delocalized Ionic or Excited States in Molecular Aggregates by Renormalized Excitonic Method

In the past few years,the renormalized excitonic model(REM)approach was developed as an efficient low-scaling ab initio excited state method,which assumes the low-lying excited states of the whole system are a linear combination of various single monomer excitations and utilizes the effective Hamiltonian theory to derive their couplings.In this work,we further extend the REM calculations for the evaluations of first-order molecular properties(e.g.charge population and transition dipole moment)of delocalized ionic or excited states in molecular aggregates,through generalizing the effective Hamiltonian theory to effective operator representation.Results from the test calculations for four different kinds of one dimensional(1D)molecular aggregates(ammonia,formaldehyde,ethylene and pyrrole)indicate that our new scheme can efficiently describe not only the energies but also wavefunction properties of the low-lying delocalized electronic states in large systems.

级联环境下量子加速的调控

本文主要研究一个量子比特被嵌入在两个耦合腔中的一个腔内的量子系统演化的量子速度极限.这种级联结构可以通过调节两腔之间的耦合强度、原子和腔之间的耦合强度以及腔的耗散来调控系统的量子速度极限.结果表明,较强的腔-腔耦合强度J可以促进该系统的量子态的演化.我们发现在不同的情况下,量子速度极限受到原子激发态布居数与非马尔科夫性的共同影响,即使是非马尔科夫作用很小对其影响也很大.此外,我们还发现了较大的腔耗散强度可以阻碍该系统的量子演化速度.

Electronic Absorption Spectroscopy of H2X （X=O, Te, Po）： Theoretical Treatment of Spin-Orbit Effects

The electronic spectroscopy of H2X （X=O, Te, Po） was investigated by means of spinorbit configuration interaction （EPCISO） and restricted active space state interaction （SORASSI）. The transition energies to the low-lying singlet and triplet states of H2O, in which the SO interaction is zero, compare rather well with the experimental data as well as to other theoretical values. The theoretical electronic absorption spectrum is characterized by three allowed transitions A^1B1 （2px（O）→σ^＊g/3s（O））, B^1A1（σg→σ^＊g/3s（O）） and A^1S2（σg→σ^＊u） calculated at 7.68, 9.94, and 11.72 eV, respectively. The theoretical absorption spectra of H2X （X=Te, Po） are shifted to the red with the A^1B1 （npx（X）→σ^＊g） states calculated at 5.06 eV （H2Te） and 4.40 eV （H2Po） and the A^1B2 （σg→σ^＊u） states calculated at 7.89 eV （H2Te） and 7.77 eV （H2Po）. The largest SO splitting amounts to 0.34 eV and is found for the lowest a^3A1 of H2Po. In H2Te the SO effects are still negligible with a maximum splitting of 0.04 eV for the lowest a^3B2. The two methods lead to comparable results but the EPCISO approach depends strongly on the reference wavefunction.

Solution of Schrdinger Equation for Two-Dimensional Complex Quartic Potentials

We investigate the quasi-exact solutions of the Schrodinger wave equation for two-dimensional non-hermitian complex Hamiltonian systems within the frame work of an extended complex phase space characterized by x = x1 ＋ ip3, y = x2 ＋ ip4, px= p1＋ ix3, py= p2 ＋ ix4. Explicit expressions of the energy eigenvalues and the eigenfunctions for ground and first excited states for a complex quartic potential are obtained. Eigenvalue spectra of some variants of the complex quartic potential, including PT-symmetrie one, are also worked out.

A Simple Physical Approach to Study Spectrum of Baryons

The exact solution of Sehrodinger equation corresponding to a baryonic system is the main interest in the present work. We take into account both quadratic and Coulomb terms in the potential relation. Next, after presenting an exact solution, we have calculated the spin and isospin effects in both ground and excited states. The results are comparable with experimental data.

Ultrafast Excited State Dynamics of t^rans-4-Aminoazobenzene Studied by Femtosecond Transient Absorption Spectroscopy

The ultrafast excited state dynamics of trans-4-aminoazobenzene （trans-4-AAB） in ethanol was investigated by femtosecond transient absorption spectroscopy. After being excited to the S2 state by 400 nm, trans-4-AAB decays from the S2 state to the hot S1 state by internal conversion with time constant of -70 fs. The photoisomerization through inversion mechanism on the S1 potential energy surface and the internal conversion from the S1 state to the hot So state are observed, respectively. The average timescale of these two decay pathways is -0.7 ps. And the vibrational cooling of the hot So state of cis- and trans-4- AAB occur with time constants of -4 and N13 ps, respectively. Furthermore, the ultrafast intersystem crossing process are also observed. The timescale of intersystem crossing from the S2 state to the T4 state is about 480 ps while from the S1 state to the T2 state is -180 ps.

激光陶瓷晶体最佳掺杂浓度的理论研究

由于微观结构的差异,使激光单晶的理论计算方法并不适用于激光陶瓷晶体,本文通过分析激光陶瓷晶体的荧光衰减曲线和晶界特性,获得了连续抽运和脉冲抽运条件下激光陶瓷上能级布居数与掺杂浓度的关系表达式:并以Nd^(3+):YAG激光陶瓷为例,研究其最佳掺杂浓度,就其激光性能与Nd^(3+):YAG激光单晶进行了比较研究,结果表明:Nd^(3+):YAG激光陶瓷不但最佳掺杂浓度大,而且在掺杂浓度相同时,其上能级布居数较高,并且Nd^(3+):YAG激光陶瓷在很大掺杂浓度范围内的上能级布居数都大于激光单晶在最佳掺杂浓度时的上能级布居数。

四能级和准四能级激活离子的最佳掺杂浓度

推导了在连续抽运和脉冲抽运条件下 ,利用荧光衰减曲线 ,在双掺与单掺晶体中 ,激发态布居数与激活离子掺杂浓度的关系 ,分析了四能级系统与准四能级系统中激活离子最佳掺杂浓度的计算方法 .并利用上述方法 ,以准四能级系统Tm ,Tb :LiYF4 和四能级系统Nd :YAG为例 ,计算了相应离子的最佳掺杂浓度 。

The nucleon pair approximation(NPA) of the shell model

In this paper we discuss the nucleon pair approximation of the shell model,based on our recent results which include a brief introduction to its framework and validity.We exemplify this model by studies of low-lying states for odd-odd nuclei in the mass number A-210 region.

Progress in next-generation organic electroluminescent materials:material design beyond exciton statistics

Exciton(or spin)statistics is a physical principle based on the statistics of spin multiplicity.In electroluminescence,injected electrons and holes have randomized spin states,and usually form singlet or triplet excitons in the ratio of 1:3.Exciton statistics determines that the upper limit of internal quantum efficiency is 25%in fluorescent devices,since only singlet exciton can decay radiatively.However,both experimental and theoretical evidence indicate that the actual efficiency can exceed the exciton statistics limit of 25%by utilizing materials with special electronic structure and optimized device structures.These results bring light to break through the exciton statistics limit and develop new-generation fluorescent materials with low cost and high efficiency.Recently,the exciton statistics,which has attracted great attention in the past decade,is being rejuvenated due to the discovery of some fluorescent materials with abnormally high efficiencies.In view of their significance in theoretical research of organic semiconductors and developing new-generation OLED materials,such materials are widely investigated in both academic institutions and industry.Several key issues still require further clarification for this kind of materials,such as the molecular design concepts.Herein,we review the progress of the materials with efficiency exceeding the exciton statistics limit,and the routes to improve exciton utilization efficiency.In the end,we present an innovative pathway to fully harvest the excitons in fluorescent devices,namely,"hot exciton"model and relevant fluorescence material with hybridized local and charge-transfer(HLCT)excited state.

Analysis of the Z(4430) as the First Radial Excitation of the Z_c(3900)

In this article,we take the Zc(3900) and Z(4430) as the ground state and the first radial excited state of the axial-vector tetraquark states with J^(PC) = 1^(+-),respectively,and study their masses and pole residues with the QCD sum rules by calculating the contributions of the vacuum condensates up to dimension-10 in a consistent way in the operator product expansion.The numerical result favors assigning the Z_c(3900) and Z(4430) as the ground state and first radial excited state of the axial-vector tetraquark states,respectively.