组态相互作用

U原子的组态相互作用

Configuration interaction of UI

U原子的组态相互作用Thomas-Fermi原子的相对论性极限

Configuration interaction of UI relativistic effects on Thomas-Fermi atoms

计算中，考虑了组态相互作用（CI）效应。

In the calculations the configuration - interaction effects were taken into account .

概述了多电子理论研究中的组态相互作用（CI）方法及直接CI计算技术，比较了各种组态函数的优缺点。

The theory methods for performing CI calculation and direct cI approach are in-duced .

量子化学密度泛函（DFT）理论对分子基态结构进行优化，PM3单组态相互作用方法（CIS）计算单分子态的电子发射光谱，结果与实验值有很好的吻合。

The predicted electronic spectra with PM3 / CIS methods have good agreement with experimental results .

局部强组态相互作用及其对ClⅨ&CaⅫ离子2P~44f组态能级结构的影响

The strong local configuration interaction and its effect on the energy levels of the 2p ￣ 44f configuration in ci ⅸ - ca ⅻ ions

以基态几何为基础，进行单激发组态相互作用（CIS）计算。

Based on such calculations , the single excited configuration interaction ( CIS ) method was performed to calculate the excited states related to absorptions .

在组态相互作用理论下，用这些参数计算了ArⅨ离子各组态的能级及波函数分量，结果与有关实验数据符合得很好。

From the parameters , the energy levels and wave function components are computed within the framework of configuration interaction theory . The results are well in agreement with a few observed values .

在组态相互作用的j－j耦合下，用相对论多组态Dirac－Fock（MCDF）方法计算类Ne铜离子（29Cu19＋）双电子复合过程的辐射跃迁几率。

The relativistic multi configuration Dirac Fock ( MCDF ) approximate method was used in calculating the radiative transition probability in dielectronic recombination for Ne like copper .

在此基础上采用单激发态组态相互作用（CIS）方法计算了它们的荧光激发波长及强度，所得结果与实验值变化趋势基本吻合。

On this basis , the electronic spectra have been calculated by a single-excitation configuration interaction ( CIS ) method . Tie calculated ( results ) are consistent with experimental values on the whole .

在高级电子相关组态相互作用QCISD（T）/6-311+G（d，p）水平上进行了单点能计算，得到了反应体系的势能面信息。

Single point energies have been calculated and the potential energy surface information has been obtained at the high-level electron-correlation QCISD ( T ) / 6-311 + G ( d , p ) level .

其中，自由f离子能级计算采用包括双电子与叁电子组态相互作用的十三参数模型，晶体场Stark分裂计算采用单电子轨道近似，用Newman角叠加模型计算晶体场参数。

The energy levels of free metallic ion were calculated with a thirteen parameters model including the two-body and three-body interactions . The Stark energy levels of crystal field were calculated using the model proposed by Newman based on one electron orbital approximation .

准相对论组态相互作用方法和多组态Dirac-Fock方法的数值比较及强激光场中长程势和短程势原子的性质研究

Study on Numerical Comparison between Quasi-relativistic Configuration Interaction and Multi-configuration Dirac-Fock Methods and the Properties of Atoms with Long-range and Short-range Potentials in Intense Laser Fields

使用二次组态相互作用方法QCISD（T）结合6-311++g（3df，3pd）基组对SiH（SiD）自由基分子基态进行了单点能扫描计算。

The potential curves of the ground state is scanned using the Quadratic CI method including Single and Double substitutions ( QCISD ( T )) with 6-311 + + G ( 3df , 3pd ) basis set .

多参考双激发组态相互作用（MRD-CI）方法就是其中的一种。它将贡献大的组态都考虑进来，从而有很好的精度。

Among which , multiple reference double excitation configuration-interaction ( MRD-CI ) method has a good accuracy because it considers all the configurations which have larger contribution to the whole wave function .

组态相互作用空间的确定和图形表示

Determination and Graphical Representation of Configuration Interaction ( CI ) Spaces

辛群群链不可约表示基函数的组态相互作用方法

The Method of Configuration Interaction of Irreducible Representation Basis Functions of Symplectic Chain

H~-原子组态相互作用中的核运动效应

Effect of Nuclear Motion on the Configuartion Interaction of the H - Atom

Be原子组态相互作用的效应

Effect of the configuration interaction of the be atom

酉群组态相互作用方法及其应用

Unitary Group Configuration Interaction Method and its Application

组态相互作用和相对论修正对类He离子双电子谱的影响

Effects of Configuration Mixing and Relativistic Corrections on Dielectronic Satellite Spectra for He-like Ions

本文用组态相互作用理论研究He原子的非谐振光致电离。

We present the nonresonant photoionization of the He atom using a simple configuration-interaction approach .

双价原子的简单组态相互作用理论

A simple configuration-interaction theory in divalent atoms

非相对论性和相对论性原子组态相互作用理论&激发能量和辐射跃迁几率

Non - relativistic and relativistic atomic configuration interaction theory excitation energy and radiative transition probability

组态相互作用中的特征波函数

Character Wave Functions in Configuration Interactions

组态相互作用效应对类钠铜离子自电离速率和分支比的影响

Effect of configuration interaction on the autoionization rates and branch ratios of Na like Cu ion

价键理论中的组态相互作用

Configuration Interaction in Valence Bond Theory

用组态相互作用方法计算了二电子体系电子关联能。

The Modified Configuration Interaction method ( MCI ) is used to calculate the correlated energy of multi electron systems .

把量子统计的密度矩阵理论与电子的统计分布行为相结合，克服了发散困难，首次成功地处理了连续谱与连续谱之间的组态相互作用。

The configuration interaction between continuous spectra has been treated successfully for the first time by combining full quantum mechanical theory of single electron behavior with its Fermi statistics .

在高温、稠密等离子体环境下，谱线展宽、组态相互作用、电离能下降等效应与不透明度的准确计算密切相关。

In a hot dense plasma , the effects of line broadening , configuration interaction and the ionization potential depression have great influence on the accurate calculation of plasma opacities .