氦,氖,氩气体压力对氖光谱和能级填充的影响

以＾２３８Ｐｕ为激发源，测量了不同压力下Ｎｅ、Ｈｅ－Ｎｅ、Ｈｅ－Ｎｅ－Ａｒ体系的氖光谱，并以此为基础计算了Ｎｅ的２ｐ＾５３ｐ的１０个２ｐ能级的辐射率Ⅰ、相对集居数Ｎ、填充率Ｗ，总结出相应的Ｎｅ压力、Ｈｅ压力和Ａｒ压力对Ｎｅ的５８５．２ｎｍ谱线强度和１０个２ｐ能级填充的影响规律。     

NeH_2~＋体系的势能函数与动力学研究──（一）基态NeH_2~＋的分析势能函

首次报道了用ａｂｉｎｉｔｉｏＣＩＤ／６—３１Ｇ法计算的ＮｅＨ（Ｘ２Σ~＋）的平衡健长、离解能和谐性力常数。应用简化的多体项展式法，导出了ＮｅＨ（Ｘ~２Σ~＋）的分析势能函数，考察了势能面的主要特征。     

类铜Au50+精细结构能级和光谱跃迁的相对论多组态计算

用相对论多组态方法计算了类铜离子Au⁵⁰⁺的精细结构能级和光谱跃迁参数，所得结果很接近实验值．通过对组态选取、有限核模型、Ｂｒｅｉｔ修正和量子电动力学（ＱＥＤ）效应的分析，指出该体系中存在更为明显的ＱＥＤ效应，使４ｓ—４ｐ跃迁波长的计算精度有了很大的提高 关键词：     

类氦离子V21+精细能级结构及跃迁光谱的相对论计算

采用加轨道极化修正的相对论多组态Dirac-Fock方法,计算了类氦离子 V21+的跃迁几率和跃迁波长,所得结果与实验值吻合,比较了极化对能级、能级间隔 和不同类型跃迁的影响,并讨论了轨道极化修正函数。     

核碎片激励下He－Ne－H_2激光体系的理论计算

本文较系统地收集了Ｈｅ－Ｎｅ－Ｈ＿２激光体系存在的各种碰撞反应，跃迁等速率常数共１２６个，应用原子分子反应的微观过程原理对反应产物作了判定，并对核反应与低温等离子体化学反应进行计算模拟，跟踪了核碎片激励条件下Ｎｅ的５８５．２ｎｍ谱线粒子数反转随时间的变化。得出实现Ｎｅ的５８５．２ｎｍ粒子数反转最优的Ｈｅ：Ｎｅ：Ｈ＿２是１０：１：０．０７５；最宜的总压是１．２～４．１ａｔｍ；同时还分析讨论了Ｎｅ的６３２．８ｎｍ，１．１５２ｕｍ两条谱线粒子数反转的问题。     

PuO分子X5Σ-态的势能函数及热力学 函数的量子力学计算

The potential energy function for ground state X⁵Σ^- of the PuO molecule was worked out by the quadratic configuration interaction of single and double substitution method, based on the approximation of relativistic effective core potential for Pu atom and all-electron 6-311G^ basis set for O atom. The calculated results for R_e,D_e,B_e,α_e,ω_e and ω_eχ_e are 0.183nm,7.3909eV,0.3365,0.001642,781.15,and 2.77cm^-1,respectively.In addition,the thermodynamic functions ΔH⁰,ΔS⁰,ΔG⁰ and C_p of the PuO(g) in standard state are also calculated,which are -118.88kJ/mol,96.16J/mol^.K,-147.55kJ/mol,and 31.5656J/mol^.K,respectively. All these results are in good agreement with the experimental data.     

PuO分子X5Σ-态的势能函数及热力学函数的量子力学计算

在Pu的相对论有效原子实势近似和O原子6-311G^*全电子基函数下,用quadratic configuration interaction of singlely and doublely substitution(QCISD)方法计算了PuO分子基态X⁵Σ^-的Murrell-Sorbie解析势能函数和热力学函数,得到R_e,D_e,B_e,α_e,ω_关键词：     

FULLY RELATIVISTIC CALCULATIONS OF THE ENERGIES, OSCILLATOR STRENGTHS AND EINSTEIN COEFFICENTS OF THE FORBIDDEN TRANSITIONS FOR Ne-LIKE SEQUENCES

We provide systematic calculations about the energy levels, Einstein coefficients and oscillator strengths for electric quadrupole (E2) and magnetic quadrupole (M2) transitions between n=3 and n=2 of Ne-like systems by using the fully relativistic multi-configuration Dirac-Fock method. The oscillator strengths of the E2 transitions under Coulomb and Babshkin gauges are compared with each other and show the differences from 1.2 to 12 percent. We also found that the M2 line (0.37429 nm) with the biggest oscillator strengths in Ne-like Ag³⁷⁺ mixes with the line (2p⁵_3/23s_1/23d_5/2)_3/2→gs (0.37427 nm) emitted by the Na-like Ag³⁶⁺.     

N_2分子X~1Σ_g~ ,A~3Σ_u~ 和B~3Π_g的势能函数

用文献［１，２，８］介绍的方法推导了Ｎ２分子的基态（Ｘ１Σ＋ｇ）和激发态（Ａ３Σ＋ｕ和Ｂ３Πｇ）的合理离解极限。计算并比较了在６－３１１Ｇ基集合，ＵＨＦ、ＣＩＤ、ＵＣＩＳＤ和ＱＣＩＳＤ水平下Ｎ２分子上述三个电子态的平衡结构和谐振频率；并用ＱＣＩＳＤ／６－３１１Ｇ计算了各态的系列单点势能值，由正规方程组拟合Ｍｕｒｒｅｌ－Ｓｏｒｂｉｅ函数得到了相应各态的完整势能函数，结果与实验数计算值符合得比较好。     

Pb的类Fe、Co、Ni、Cu、Zn离子(Pb~(52 )-Pb~(56 ))能级和跃迁的相对论计算

采用相对论多组态平均能级模型（ＧＲＡＳＰ２－ＡＬ），计算了Ｐｂ的类Ｆｅ、Ｃｏ、Ｎｉ、Ｃｕ、Ｚｎ离子（Ｐｂ５２＋－Ｐｂ５６＋）的精细结构能级、跃迁波长、自发辐射跃迁几率、受激辐射跃迁几率和振子强度。波长的计算结果与实验值和文献的计算结果进行了比较