锂原子低激发态能量的精细结构

利用变分原理，计算出锂原子(类锂离子)第一激发态能量，再用所得到的原子态波函数计算出LS耦合的第一激发态能级的精细结构，将计算结果与实验值比较，误差很小。     

激发态钠原子间的碰撞能量合并

对钠蒸气中的碰撞能量合并过程Na(3P_J)+Na(3P_J′)→Na(nL_J″)+Na(3S_1/2)进行了实验研究．在低钠原子密度条件下，用激光将原子分别激发到3P_1/2或3P_3/2态，测量从nL_J″态发出的荧光强度比和Na(3P_3/2)与Na(3P_1/2)的密度比，给出了J′=J=1/2或3/2，nL_J″=4D_3/2，4D_5/2,4F_5/2，4F_7/2，5S_1/2的速率系数对打的比值、当销原子密度足够高时，3P态以统计比率布居，得到了k_(nLJ″)(1/2,3/2)对k_5S(3/2,3/2)的比值． 关键词：     

Xα交换参数对钠原子激发态能级的影响

在自由电子气近似下,可得到多种不同的交换参数的理论算法.这些理论方法的优劣不能从理论上确定.本文采用SIC-Xα的过渡态算法,利用不同的Xα交换参数理论模型计算了钠原子主线系4p~15p的激发态能级,并与实验结果进行了比较.比较结果表明,在这个体系下,基于Virial定理的理论参数模型明显优于其它理论方法.由此我们找到了一种能给出较为精确的高激发态波函数的简便计算方法,而且能够为研究高激发态原子的外场效应和Rydberg原子结构的精确计算等提供基矢波函数.     

氦原子低激发态能量的变分计算

给出了一种用变分法计算氦原子低激发态（电子组态为1s2s,1s2p)能量的具体方法,计算过程中解决了激发态波函数与基态波函数的正交性,计算结果与实验值与相当接近。     

激发态Na和K原子间的碰撞能量合并

置于同一池中的Ｎａ原子和Ｋ原子，分别被连续染料激光器和Ｋ光谱灯激发型Ｎａ（３Ｐ），Ｋ（４Ｐ），Ｎａ（３Ｐ）原子密度由吸收等效宽度技术测定。利用调制技术，分离出了由异核碰撞产生的荧光光谱，观察到了Ｎａ（３Ｐ）和Ｋ（４Ｐ）间的磁能量合并现象，并测定了其碰撞截面。     

Xα交换参数对钠原子激发态能级的影响

基于自由电子气近似,可得到很多种不同的交换参数的理论算法.本文利用这些交换参数模型,对Na原子的主线系4p～15p的激发态能级进行了计算.通过计算结果与实验值比较,认为基于维里定理的交换参数算法应更优于其它理论模型.     

多电子激发态离子的自由离衰变处理方法

在分析当前描述离子与原子碰撞的经典理论模型的基础上,详细讨论了处理多电子激发态自电离衰变问题的一些新的思路,把高电荷态离子与原子碰撞反应中的电子转移过程分为四阶段描述,并依据能量守恒原理,规范了处理多电子激发态离子发生自电离衰变的规则,自洽地解决碰撞中间过程中俘获多电子后的离子发生自电离向末态衰变的问题,并分析和比较了新的计算结果与实验结果。     

s-f交换作用和电子交换作用对s电子比热容的影响

根据s-d交换作用模型，考虑了s-f交换效应对稀土金属电子-声子耦合的影响，具体讨论了s电子的比热容．计算结果表明，s电子的比热容可以写为如下的形式：γ＝γ₀＋γ_ep＋γ_ex＋γ_s-f. 关键词：     

基于双激发态对稠密等离子体中双电子复合速率系数的研究

讨论了稠密等离子体中双电子复合速率系数的计算方法,推导出了在双激发态间跃迁过程和关于双激发态的碰撞电离和自电离过程的影响下双电子复合速率系数作为关于电子密度函数的计算公式,并以类氖镍离子为例进行了计算.计算结果展示了双电子复合速率系数随电子密度增大的具体变化趋势.此外,还给出了在不同原子过程影响下双电子复合速率系数的数据,并进行了分析.     

高电荷态Ar^q＋与Ne碰撞中入射离子电荷交换截面的研究

报道Ar^q Ne(q=8，9，11，12)碰撞体系中多电子转移过程，得到了多组实验测量电荷交换截面数据，讨论入射离子电荷交换截面、反冲离子产生截面与入射离子电荷态、能量以及散射离子电荷态的关系，并且将实验结果与Ar^q Ar碰撞体系进行对比研究。在修正分子库仑过垒模型的基础上，对实验现象做了合理的解释。     

氦原子能级的变分微扰计算

用变分微扰论计算了氦原子1S2S态两个能级的能量.先用单参数变分法计算,再进行二级微扰计算,改进了纯微扰论的结果,得到的能量值与实验数据较好相符.     

锂原子基态能级的近似计算

将锂原子三电子哈密顿量H分解为H0(类氦锂离子与氢原子哈密顿量之和)与H′(微扰项),用微扰法计算体系的能量．在计算E0时涉及类氦锂离子能量,计算类氦锂离子能量时我们像求氦原子能量一样使用变分法,同时对计算结果作了讨论。     

Temporal electronic structure of non-resonant Raman excited virtual state of P-nitroaniline by 514 nm excitation via bond polarisabilities

We have studied the temporal bond polarisabilities of para-nitroaniline from the Raman intensities by the algorithm proposed by Wu et al.in 1987 (Tian B,Wu G,Liu G 1987 J.Chem.Phys.87 7300).The bond polarisabilities provide much information concerning the electronic structure of the non-resonant Raman excited virtual state.At the initial moment by the 514.5 nm excitation,the tendency of the excited electrons (mapped out by the bond polarisabilities) is to spread to the molecular periphery,and the electronic structure of the Raman virtual state is close to the pseudo-quinonoidic state.When the final stage of relaxation is approached,the bond polarisabilities of those peripheral bonds relax faster than those closer to the molecular core,the phenyl ring.The molecule is in the benzenoidic form as demonstrated by the bond polarisabilities after relaxation.     

The evaluation of temporal electronic structures of nonresonant Raman excited virtual state of thiourea

An algorithm has been introduced to calculate molecular bond polarizabilities of thiourea, which supply essential electronic information about the nonresonant Raman excited virtual states. The main dynamical behaviour of the excited virtual states of thiourea is that the Raman excited electrons tend to flow to the N-H bonds and C-N bonds from the S-C bonds because of the electronic repulsion effect. The difference in Raman excited electron relaxation time of thiourea under 514.5-nm and 325-nm excitations has been observed, which quantitatively shows that the Raman scattering process is dependent on the wavelength of the pumping laser. Finally, the distribution of the electrons at the final stage of relaxation is given out through the comparison between the bond electronic densities of the ground states and the bond polarizabilities after deexcitation.     

NaK分子激发态的预离解和碰撞激发转移

用Ar+激光器固定频率488.0nm线激发Na-K混合蒸汽,NaK分子激发态通过自发辐射、预离解和与基态原子的碰撞激发转移而去布居,测量在不同K原子密度下原子荧光对分子荧光的强度比,结合NaK(E)态寿命,得到了预离解率和碰撞激发转移率.     

The theory and experiment of solute migration caused by excited state absorptions

Nonsymmetrical transition from reverse-saturable absorption (RSA) to saturable absorption (SA) caused by excited state absorption induced mass transport of the CuPcTs dissolved in dimethyl sulfoxide is observed in an open aperture Z-scan experiment with a 21-ps laser pulse. The nonsymmetrical transition from RSA to SA is ascribed neither to saturation of excited state absorption nor to thermal induced mass transport, the so-called Soret effect. In our consideration, strong nonlinear absorption causes the rapid accumulation of the non-uniform kinetic energy of the solute molecules. The non-uniform kinetic field in turn causes the migration of the solute molecules. Additionally, an energy-gradient-induced mass transport theory is presented to interpret the experimental results, and the theoretical calculations are also taken to fit our experimental results.