在超线性交叉过渡状态下,弱结异核分子离子对光的吸收和发射. 举一个NeXe的例子
A A Narits1, K S Kislov1, V S Lebedev1
1P. N. Lebedev Physical Institute of Russian Academy of Sciences, 53 Leninskiy Prosp., 119991 Moscow, Russian Federation.
The Journal of chemical physics
|February 5, 2026
概括
我们开发了对异质核离子中的光处理的新理论,改进了对吸收和发射光谱的计算. 这个模型准确地描述了NeXe+等具有小解离能量的分子中的辐射过程.
科学领域:
- 化学物理 化学物理
- 频谱学是一种光谱学.
- 原子和分子物理 原子和分子物理
背景情况:
- 以前的半经典方法仅限于线性潜在能量曲线交叉.
- 在具有小解离能量的异核离子中计算辐射过程需要先进的理论模型.
研究的目的:
- 开发一个半分析理论的非adiabatic光处理在异质核离子与超线性潜在能量曲线交叉.
- 扩展现有的半经典方法,包括具有小解离能量的分子和离子 (D0 kBT).
- 通过结合离散和连续光谱来提供辐射过程的统一描述.
主要方法:
- 开发了一种半分析理论,用于罗维振动水平的近似连续近似.
- 对潜在能量曲线和双极过渡矩阵元素进行了ab initio多参考计算.
- 为NeXe+离子计算的吸收和发射光谱.
主要成果:
- 该理论成功地描述了受束的,不受束的,不受束的和不受束的光处理.
- 对于NeXe+来说,吸收光谱主要由边界过渡和光协会主导.
- 在室温下,排放光谱主要是有界的,转移到450K以上的无界过渡.
结论:
- 开发的理论为弱结合分子系统中的辐射过程提供了准确的预测.
- 对NeXe+的计算显示与实验数据有很好的一致性.
- 这些发现对于理解气体,等离子体和激光和电灯的活性介质中的辐射过程具有重要意义.
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