同位素对D2S在其第一个吸收带的状态到状态光解离动态的影响
Junjie Chen1, Qian Gao2, Linsen Zhou3
1Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
The journal of physical chemistry. A
|March 2, 2024
概括
从D2S的状态到状态的光解离显示出显著的同位素效应. 量子动力学计算显示,通过形交叉点的快速,直接解离,产生冷的SD片段,根据光子能量变化.
科学领域:
- 化学物理 化学物理
- 量子动力学 量子动力学是什么?
- 频谱学是一种光谱学.
背景情况:
- 了解光解离动力学对于化学反应机制至关重要.
- 潜能表面 (PESs) 提供了一种精细的方法来建模分子行为.
- 之前对H2S的研究为与D2S进行比较提供了基础.
研究的目的:
- 为了研究D2S在第一个吸收带中的状态对状态光解离动力学.
- 阐明形交叉点和非形转换在解离过程中的作用.
- 为了分析同位素效应和波长依赖D2S光碎.
主要方法:
- 利用最近开发的糖尿病潜在能量表面 (PES).
- 使用切比舍夫真实波袋法进行了量子动力学计算.
- 专注于D2S的前两个强度合的1A"状态.
主要成果:
- 通过形交叉观察到容易,直接和快速的非形解离.
- 计算的产品状态分布和角分布与实验数据相符.
- 与H2S相比,确定了与旋转状态分布的显著同位素效应.
结论:
- 非adiabatic通道有效地产生旋转和振动冷SD(X̃2Π) 碎片.
- 在193.3 nm的差异表明了需要进一步的实验和理论改进的领域.
- 振动波函数形状影响光激发波束动态,导致波长依赖的碎片化模式.
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