开壳层

开壳层体系中的总能量和轨道SCF能量

Total and Orbital SCF Energies in Open Shell Systems

计算开壳层分子的UHF程序；

Program UHF for open shell molecules by means of unrestrictive Hartree Fock Roothaan method ;

在基础理论方面，对开壳层体系的NLO性质进行了计算。

The NLO properties of open-shell systems have been studied theoretically .

计算开壳层分子的UHF程序；本文对开壳层体系自旋非限制的Hartree-Fork计算，也推导了类似的公式。

Program UHF for open shell molecules by means of unrestrictive Hartree Fock Roothaan method ; The formula for the open-shell system is also given .

另外，我们也用CCSD（T）-h方法研究了一些涉及开壳层体系的典型反应的势垒，以及一些双原子开壳层分子的光谱常数。

The CCSD ( T ) - h approach has also been applied to study the energy barriers of several typical reactions , and spectroscopic constants of diatomic open-shell molecules .

运用Racahalgebra方法定义了一种等效单粒子势，使在开壳层原子的光电离截面计算的Goldstone图中一级图全部消失，计算工作得以简化。整个过程运用了角动量图示法加以说明。

In this paper , we define an effective single-particle potential using Racah Algebra method , which greatly simplifies the calculation of the cross sections of the photoionization for open-shell atoms in the first-order approximation of Goldstone diagrams .

开壳层体系两种微扰理论方法的研究

Study on Two Methods of Perturbation Theory for Open Shell Systems

本文将闭壳层体系的近似关系式，应用于计算原子开壳层体系非相对论的总电子能量。

An approximate relationship is applied to calculate nonrelativistic total electronic energies of atomic open shell systems .

中Z元素等离子体开M壳层辐射不透明度的细致谱线模型研究

Studies on the Open-M-Shell Opacities of Mid-Z Plasmas Using Detailed Line Accounting Models