Determination and Graphical Representation of Configuration Interaction ( CI) Spaces 组态相互作用空间的确定和图形表示
The results show that Be atom occupies the center of the fullerene cage and approximately keeps its atomic electronic configuration and the interaction between the Be atom and the fullerene cage turns out to be repulsive. 结果表明,Be原子位于C(70)笼中心并且近似保持基态的电子构型而且Be原子和C(70)笼之间是相互排斥作用。
The strong local configuration interaction and its effect on the energy levels of the 2p  ̄ 44f configuration in ci ⅸ-ca ⅻ ions 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 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. 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。
Configuration interaction of UI U原子的组态相互作用
The Modified Configuration Interaction method ( MCI) is used to calculate the correlated energy of multi electron systems. 用组态相互作用方法计算了二电子体系电子关联能。
We have established the non-relativistic and relativistic atomic configuration interaction methods to calculate excitation energies of low excited states as well as radiative transition probabilities for allowed and forbidden transitions. 我们建立的非相对论性和相对论性原子组态相互作用理论计算方法可用来计算低度激发态的激发能量和辐射跃迁几率(包括允许跃迁和禁戒跃迁)。
The electron spectroscopic theory of vertical transition method indicates that the excited states calculated by the configuration interaction ( CI) methods correspond to the vertical absorption of the system with the geometry structures of the ground states unchanged. 基于垂直跃迁模型的电子光谱理论,在基态稳定几何结构下,电子吸收能量从基态分子轨道向激发态分子轨道跃迁,对应于体系的垂直吸收过程;
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。
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. 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。
This is an extended version of the previous sdIBM microscopic approach, starting from the shell model configuration and effective nucleon-nucleon interaction and based on the boson expansion theory and MJS ideal boson description. 它是以壳模型组态及核子-核子有效相互作用为出发点,以玻色子展开和MJS代换为基础的SdIBM微观研究方案的推广。
In the calculations the configuration-interaction effects were taken into account. 计算中,考虑了组态相互作用(CI)效应。
Based on such calculations, the single excited configuration interaction ( CIS) method was performed to calculate the excited states related to absorptions. 以基态几何为基础,进行单激发组态相互作用(CIS)计算。
The Method of Configuration Interaction of Irreducible Representation Basis Functions of Symplectic Chain 辛群群链不可约表示基函数的组态相互作用方法
Effect of the configuration interaction of the be atom Be原子组态相互作用的效应
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。
The dielectronic recombination cross sections of Cu~ 18+ ions are calculated using a quasi-relativistic theory. The effects of configuration interaction to the cross sections are analysed. 在准相对论理论框架下计算了Cu18+离子的双电子复合截面,分析了组态相互作用对截面的影响。
Numerical comparison between multi-configuration Dirac-Fock and quasi-relativistic configuration interaction methods 多组态Dirac-Fock方法与准相对论组态相互作用方法的比较研究
Configuration interaction of UI relativistic effects on Thomas-Fermi atoms U原子的组态相互作用Thomas-Fermi原子的相对论性极限
Effect of configuration interaction on the autoionization rates and branch ratios of Na like Cu ion 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
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 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
Multistep-excitation scheme has been used to investigate spectroscopic characteristics of highly-excited states of atomic barium, as well as the configuration interaction between channels. Multichannel quantum defect theory has been employed to analyze the experimental data. 采用多步激发方式研究了钡原子高激发态光谱特性和组态相互作用,并运用多通道量子亏损理论对实验数据进行了初步分析。
Non-relativistic and relativistic atomic configuration interaction theory excitation energy and radiative transition probability 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
Unitary Group Configuration Interaction Method and its Application 酉群组态相互作用方法及其应用
Configuration Interaction in Valence Bond Theory 价键理论中的组态相互作用
Using the XML language, the configuration and interaction information for reconstructed protection devices are described. The design examples are given. 采用XML语言表达保护设备重构后的配置与虚拟交互信息,并给出实例说明其有效性。
Furthermore, some computational methods of quantum chemistry such as density functional theory ( DFT), configuration interaction ( CI) and complete active space self-consistent field ( CASSCF) method are introduced. 随后介绍了本文用到的几种量子化学计算方法,包括密度泛函理论、组态相互作用方法和全活化空间自洽场方法等等。
This model divides the SDR architecture into 8 layers of RF/ IF, data interface, switching, data processing, management control/ configuration, application, network interaction and data processing service, each of which has an explicit definition and function. 该模型将软件无线电体系分为射频/中频、数据接口、交换、数据处理、管理控制/配置、应用、网络交互和数据处理服务八大层次,每一层均有明确的定义和功能划分。
The configuration file which describes the interaction between components and connectors is called by the engine of software to provide service for the users. 通过配置文件描述构件和连接件之间的交互关系,执行引擎通过解析配置文件来调用具体的构件为用户提供所需的功能。