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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Moment analysis method as applied to the S-2 - P-2 transition in cryogenic alkali metal/rare gas matrices
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Moment analysis method as applied to the S-2 - P-2 transition in cryogenic alkali metal/rare gas matrices

机译：用于低温碱金属/稀有气体基质中S-2-> P-2转变的矩分析方法

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摘要

The moment analysis method (MA) has been tested for the case of S-2 -> P-2 ([core]ns(1) -> [core]np(1)) transitions of alkali metal atoms (M) doped into cryogenic rare gas (Rg) matrices using theoretically validated simulations. Theoretical/computational M/Rg system models are constructed with precisely defined parameters that closely mimic known M/Rg systems. Monte Carlo (MC) techniques are then employed to generate simulated absorption and magnetic circular dichroism (MCD) spectra of the S-2 -> P-2 M/Rg transition to which the MA method can be applied with the goal of seeing how effective the MA method is in re-extracting the M/Rg system parameters from these known simulated systems. The MA method is summarized in general, and an assessment is made of the use of the MA method in the rigid shift approximation typically used to evaluate M/Rg systems. The MC-MCD simulation technique is summarized, and validating evidence is presented. The simulation results and the assumptions used in applying MA to M/Rg systems are evaluated. The simulation results on Na/Ar demonstrate that the MA method does successfully re-extract the P-2 spin-orbit coupling constant and Lande g-factor values initially used to build the simulations. However, assigning physical significance to the cubic and noncubic Jahn-Teller (JT) vibrational mode parameters in cryogenic M/Rg systems is not supported.
机译：矩量分析方法（MA）已针对掺杂到碱金属原子（M）的S-2-> P-2（[core] ns（1）-> [core] np（1））跃迁的情况进行了测试低温稀有气体（Rg）矩阵，使用经过理论验证的模拟。理论/计算M / Rg系统模型是使用精确定义的参数构建的，这些参数与已知M / Rg系统非常相似。然后，采用蒙特卡洛（MC）技术生成S-2-> P-2 M / Rg跃迁的模拟吸收光谱和磁圆二向色性（MCD）光谱，可以对其应用MA方法，以观察其效果如何。 MA方法是从这些已知的模拟系统中重新提取M / Rg系统参数。一般地，对MA方法进行了概述，并对在通常用于评估M / Rg系统的刚性位移近似中使用MA方法进行了评估。总结了MC-MCD仿真技术，并提供了验证依据。评估了将MA应用于M / Rg系统的仿真结果和假设。在Na / Ar上的仿真结果表明，MA方法确实成功地提取了最初用于构建仿真的P-2自旋轨道耦合常数和Lande g因子值。但是，不支持为低温M / Rg系统中的立方和非立方Jahn-Teller（JT）振动模式参数分配物理重要性。

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