Configuration interaction calculations on the spectroscopic and transition properties of magnesium chloride

Abstract

The potential energy curves (PECs) of 14 Λ-S states for magnesium chloride (MgCl) have been calculated by using multi-reference configuration interaction method with Davidson correction (MRCI + Q). The core-valence correlation (CV), scalar relativistic effect, and spin-orbit coupling (SOC) effect are considered in the electronic structure computations. The spectroscopic constants of X 2 Σ + and A 2 Π states have been obtained, which are in good agreement with the existing theoretical and experimental results. Furthermore, other higher electronic states are also characterized. The permanent dipole moments (PDMs) of Λ-S states and the spinorbit (SO) matrix elements between Λ-S states are also computed. The results indicate that the abrupt changes of PDMs and the SO matrix elements are attributed to the avoided crossing between the states with the same symmetry. The SOC effect is taken into account with Breit-Pauli operator, which makes the 14 Λ-S states split into 30 Ω states, and leads to a double-well potential of the Ω = (3)1/2 state. The energy splitting for the A 2 Π is calculated to be 53.61 cm −1 and in good agreement with the experimental result 54.47 cm −1 . The transition dipole moments (TDMs), Franck-Condon factors (FCFs), and the corresponding radiative lifetimes of the selected transitions from excited Ω states to the ground state X 2 Σ + 1/2 have been reported. The computed radiative lifetimes τ ν of low-lying excites Ω states are all on the order of 10 ns. Finally, the feasibility of laser cooling of MgCl molecule has been analyzed.

Spectral characteristics of low excited state of strontium monobromide molecule

“…11s 2 12s a 13s 0 6π 4 7π 2 和 11s 2 12s 0 13s a 6π 4 7π 2 , 表 明 了使用多组态方法的必要性 [31−33] . 通过对比分析 文献 [28]的计算数据发现, 本文计算的光谱常数R e , w e 和B e 更接近实验值 [30] , 偏差分别为0.0005 nm, 0.17 cm -1 和0.0003 cm -1 , 这可能是由于文献 [28] 中采用了多组态相互作用方法, 但是没有进行相关 [31] , MgBr(3.351 eV) [26] 和CaBr(339.5…”

“…理论 [28] 28117 0.266 242 0.54 0.0567 --理论 [29] 27228.9 0.27 235.8 0.54 0.055 1.660 -实验 [30] 28958 和0.0046 cm -1 , B e 与实验结果 [30] 也相差不大, 但 与近来的理论计算 [29] 更接近, 偏差为0.0005 cm -1 .…”

Theoretical study of the radiative decay processes in H + (D + , T + )–Be collisions

“…The abundances of these light elements and the corresponding ratio supplies some meaningful information on the affection of a planetary companion in the formation and evolution of stars. [5][6][7][8][9][10] For fusion science, beryllium is treated as a primary wall material and hydrogen is treated as the main plasma constituent, hence, studies of the collision processes between beryllium and hydrogen are of great interest. [1] Since 2011, the JET experiment has been carried out through an ITER-like wall that is constituted of beryllium and tungsten.…”