化离子,PtH+和PtH的初始光谱和热化学
1Chemical Sciences Division, National Institute of Standards and Technology, Gaithersburg, Maryland, 20899 , USA.
The Journal of chemical physics
|May 13, 2024
概括
我们计算了PtH+和PtH-分子的振动水平. 结合理论和实验,提高了PtH的电子亲和力,达到1.617 ± 0.015 eV.
科学领域:
- 量子化学 是一个量子化学.
- 频谱学是一种光谱学.
- 计算化学计算化学
背景情况:
- 二原子化离子 (PtH+和PtH-) 在理解化学方面至关重要.
- 需要精确的理论计算来解释实验光谱和确定分子性质.
研究的目的:
- 计算PtH+和PtH-低电子状态的振动水平.
- 为了确定PtH (EA(PtH)) 的电子亲和度的改进值.
- 修订之前发布的 PtH+ 和 PtH- 的能量量.
主要方法:
- 混合旋转轨道配置-相互作用 (CI) 程序用于潜在能量函数.
- 理论上的光分离光谱学.
- 对实验光电子 (PE) 光谱的分析.
主要成果:
- PtH-表现出一个分离良好的1Σ0++基态.
- PtH+几乎具有退化的1Σ0++和3Δ3电子状态.
- 通过将实验PE光谱与理论计算相结合,EA(PtH) 精制为 (1.617 ± 0.015) eV.
- 来自PtHCO2-光解离的PtH-的广泛PE光谱,归因于旋转激发.
- 计算了温度依赖的热力学函数和解离热化学.
结论:
- 已经准确地确定了PtH的电子亲和力.
- 理论方法为PtH+和PtH-的电子结构和特性提供了宝贵的见解.
- 单一参考理论不充分地描述了PtH+的基本1Σ+状态.
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