激发配置分析用于分割-征服激发状态计算方法,使用动态极化能力
Ryusei Nishimura1, Takeshi Yoshikawa2,3, Ken Sakata2
1Department of Chemistry and Biochemistry, School of Advanced Science and Engineering, Waseda University, 3-4-1 Okubo, Shinjuku, Tokyo 169-8555, Japan.
The Journal of chemical physics
|June 24, 2024
概括
这项研究引入了大型系统中激发状态计算的新分析. 它准确地确定激发和解激发系数,增强计算化学方法.
科学领域:
- 计算化学计算化学
- 量子化学 是一个量子化学.
- 理论化学 理论化学
背景情况:
- 之前的一种分割与征服 (DC) 方法使用动态极化计算了激发状态.
- 这种方法确定了来自极化极的激发能量和振荡器强度.
研究的目的:
- 开发一种用于激发状态计算的新分析方法.
- 为了获得详细的配置信息,包括激发和解激发系数.
- 扩展现有的基于直流的非局部激发状态方法的功能.
主要方法:
- 对以前开发的基于直流的非局部兴奋状态计算方法进行了新的分析.
- 该方法利用来自动态极化性的信息.
- 对乙烯,,氨和化等分子进行了数值应用.
主要成果:
- 拟议的分析准确地复制了激发和解激发系数.
- 该方法成功地获得了激发状态的详细配置信息.
- 通过对小分子的数值应用证实了验证.
结论:
- 新的分析为兴奋状态提供了有价值的配置信息.
- 改进的方法准确计算了激发和解激发系数.
- 这种方法可以在大型系统中处理局部和非局部激发状态.
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