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三重电子附着与一个新的中间-哈密尔顿克空间合集群方法
Yanmei Hu1, Zhifan Wang2, Fan Wang1
1Institute of Atomic and Molecular Physics, Key Laboratory of High Energy Density Physics and Technology, Ministry of Education, Sichuan University, Chengdu 610065, People's Republic of China.
The journal of physical chemistry. A
|September 13, 2024
概括
一种新的中间-哈密尔顿福克空间合集群 (IHFSCC) 方法准确计算了原子和分子的电离潜力和激发能. 这种计算化学方法为低成本的开放系统提供了合理的准确性.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 理论物理 理论物理
背景情况:
- 合集群 (CC) 方法对于准确的电子结构计算至关重要.
- 焦点空间合集群 (FSCC) 方法是针对电离电位和电子亲和度的.
- 为开放系统开发高效准确的FSCC方案仍然是一个挑战.
研究的目的:
- 为 (3,0) 部门实施和评估一个新的中间 - 汉密尔顿福克空间合集群 (IHFSCC) 计划.
- 评估 (3,0) IHFSCC方法用于计算三重电离电位和激发能量的准确性.
- 调查轨道类型和活跃虚拟轨道数量对结果的影响.
主要方法:
- 实施新的中间 - 汉密尔顿 - 福克空间合集群 (IHFSCC) 方法.
- 该方法考虑了集群运营商S^(3,0) 中的三体贡献.
- 对具有 p^3 基底配置和亚亚巴特激发能量的原子和分子进行了计算.
主要成果:
- (3,0) IHFSCC方法为三重电离电位和激发能提供了合理的结果,特别是在最小的参考空间.
- 使用规范化的受限开放外哈特里-福克 (ROHF) 轨道产生了与参考值一致的结果,并且对活跃轨道数量不那么敏感.
- 该方法证明了对具有三个不配对电子的开放系统的适用性.
结论:
- 开发的 (3,0) IHFSCC方案是研究开放系统电子特性的一种可行和准确的方法.
- 建议使用规范化的ROHF轨道来实现可靠和强大的IHFSCC计算.
- 该方法在准确性和计算成本之间提供了良好的平衡.
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