在NaH分子的最低三个电子状态中,光诱导的光解离
Otabek Umarov1,2, András Csehi1, Péter Badankó1
1Department of Theoretical Physics, Doctoral School of Physics, University of Debrecen, PO Box 400, H-4002 Debrecen, Hungary. vibok@phys.unideb.hu.
Physical chemistry chemical physics : PCCP
|February 13, 2024
概括
激光光线在分子中产生电子形交叉点,影响超快的核动力学. 模拟显示这些效应影响NaH分子解离,动能释放和碎片角分布.
科学领域:
- 量子化学是一种量子化学.
- 分子动力学分子动力学
- 激光诱导的现象.
背景情况:
- 电子形交叉点 (CI) 可以通过激光在二原子分子中诱导.
- 光引起的退化导致强大的电子振动合.
- 这种合显著影响了超快的核动力学.
研究的目的:
- 调查多种光诱导的非亚迪亚巴特效应对分子动态的影响.
- 分析分子旋转在这些动态中的作用.
- 检查永久双极时刻对光解离的影响.
主要方法:
- 进行了探头数值模拟.
- 研究了NaH分子及其前三个单元电子状态 (X,A,B).
- 光引起的退化被纳入了数值模型.
主要成果:
- 计算显示了对解离概率的显著影响.
- 动能释放 (KER) 光谱显示出不同的特征.
- 分析了光片的角分布,突出了永久二极极 Moment 的作用.
结论:
- 光诱导的电子形交叉点强烈影响分子光解离动力学.
- 非adiabatic效应和分子旋转都起着至关重要的作用.
- 永久双极时刻是确定碎片属性的关键因素.
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