Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
A simple approximate version of the Fock-space relativistic coupled-cluster method is developed and applied for modeling the spin-orbit-coupling effect in the A1Σ(u)+ and b3Π(u) states of the heavy alkali diatomics RbCs and Cs2. Numerical stability in a wide range of molecular geometries is achieved at the cost of a very moderate loss of accuracy for low-lying states and negligibly small deviations of the computational scheme from strict size consistency. The adiabatic potential energy curves computed for the (2,3)0+ (RbCs) and (1,2)0u+ (Cs2) states are converted into "quasidiabatic" potentials and effective spin-orbit-coupling functions via projection of the scalar relativistic states onto the subsets of fully relativistic states. A detailed comparison of the present ab initio results with their experimental and preceding theoretical counterparts is performed.
| Язык оригинала | английский |
|---|---|
| Номер статьи | 022516 |
| Журнал | Physical Review A |
| Том | 96 |
| Номер выпуска | 2 |
| DOI | |
| Состояние | Опубликовано - 29 авг 2017 |
| Опубликовано для внешнего пользования | Да |
ID: 11879154