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使用有限状态方法来计算形状共振的部分和总宽度
Michael F Falcetta1, Mark C Fair2, Stephen R Slimak3
1Department of Chemistry, Grove City College, Grove City, PA 16127, USA.
Physical chemistry chemical physics : PCCP
|November 8, 2023
概括
本研究比较了分子系统中计算共振参数的方法. 结果显示,当使用适当的基础集时,有限状态方法可以准确地确定共振宽度.
科学领域:
- 理论化学 理论化学
- 量子力学就是量子力学.
- 计算物理 计算物理
背景情况:
- 了解临时离子及其共振在分子物理学中至关重要.
- (N2) 和一氧化碳 (CO) 分子表现出不同的2Π临时离子共振.
- 一个统一的模型系统允许直接比较不同的计算方法.
研究的目的:
- 为了研究和比较一个模拟N2和CO2Π临时离子的双位点模型系统的共振参数.
- 评估各种计算方法的准确性,包括散射和有限状态方法.
- 分析基数对共振宽度计算的影响,使用修改的束状态方法.
主要方法:
- 利用一个双位点模型系统来研究2Π共振.
- 使用复杂的Kohn变量 (CKV) 方法进行散射计算.
- 与稳定,复杂吸收潜力和规范化分析延续 (有限状态) 方法的CKV结果进行比较.
主要成果:
- CKV计算得出了部分宽度 (p波和d波),接近总宽度.
- 修改后的有限状态方法显示了宽度计算的基础集合依赖性 (总,部分或定义不好).
- 适当的基础集选择使得绑定状态和CKV方法之间达成良好一致.
结论:
- 复杂的Kohn变量方法提供可靠的共振参数.
- 修改的有限态方法可以准确计算共振宽度,通过仔细选择基数组.
- 这种模型系统有助于在散射和束状态计算技术之间进行可靠的比较.
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