STEOM-CCSD与核心三重体的过渡时刻
Megan Simons1, Devin A Matthews1
1Department of Chemistry, Southern Methodist University, Dallas, Texas 75275, United States.
Journal of chemical theory and computation
|July 12, 2023
概括
类似性转换的运动方程合集群理论 (STEOM-CC) 为核心激发状态提供了准确的过渡时刻. 这项研究将STEOM-CC扩展到包括三次激发,改进了各种电子过渡的计算.
科学领域:
- 量子化学 是一个量子化学.
- 计算光谱学是一种计算光谱学.
- 理论化学 理论化学
背景情况:
- 运动方程合集群理论 (EOM-CC) 是计算激发状态的标准方法.
- 类似性转换的运动方程合集群理论 (STEOM-CC) 提供了一个使用第二个相似性转换的替代方法.
- 过渡时刻对于理解吸收和发射等过程中的光物质相互作用至关重要.
研究的目的:
- 通过使用扩展的CVS-STEOM-CCSD+cT方法来推导和计算核心激发状态的过渡时刻.
- 调查在过渡时刻计算中包含核心三次激发的情况.
- 将CVS-STEOM-CCSD+cT的性能与CVS-STEOMEE-CCSD和CVS-EOMEE-CCSD等现有方法进行比较.
主要方法:
- 在CVS-STEOM-CCSD+cT框架内开发核心激发状态的过渡时刻计算.
- 包括核心的三重激发和核心-值分离.
- 该方法的应用和比较对一组小分子的基准.
主要成果:
- 成功地获得了核心激发状态的过渡时刻,包括地面到核心激发和价值到核心激发的过渡.
- 证明了CVS-STEOM-CCSD+cT能够准确计算核心三次激发的过渡时刻的能力.
- 与标准CVS-STEOMEE-CCSD和CVS-EOMEE-CCSD相比,它在计算过渡时刻方面取得了改进.
结论:
- 该CVS-STEOM-CCSD+cT方法提供了一个强大的和准确的方法来计算核心激发状态的过渡时刻.
- 包含核心三次激发的方法显著提高了过渡时刻预测的准确性.
- 这一进步为研究核心层次光谱学和相关现象提供了改进的理论工具.
相关概念视频
Phase Transitions
19.2K
Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...
19.2K
Phase Changes
4.4K
Phase transitions play an important theoretical and practical role in the study of heat flow. In melting or fusion, a solid turns into a liquid; the opposite process is freezing. In evaporation, a liquid turns into a gas; the opposite process is condensation.
A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...
A substance melts or freezes at a temperature called its melting point and boils or condenses at its boiling point. These temperatures depend on pressure. High pressure favors the denser form of the substance, so typically, high pressure...
4.4K
Continuity Equation
911
The total amount of current flowing per unit cross-sectional area is called the current density. Hence, the current passing through a cross-sectional area can be written as the surface integral of the current density.
911
Divergence and Stokes' Theorems
1.7K
The divergence and Stokes' theorems are a variation of Green's theorem in a higher dimension. They are also a generalization of the fundamental theorem of calculus. The divergence theorem and Stokes' theorem are in a way similar to each other; The divergence theorem relates to the dot product of a vector, while Stokes' theorem relates to the curl of a vector. Many applications in physics and engineering make use of the divergence and Stokes' theorems, enabling us to write...
1.7K
Source Transformation
6.6K
Source transformation is a fundamental technique employed in circuit analysis, offering a valuable tool for simplifying complex electrical circuits. This technique involves the replacement of either a voltage source in series with a resistor by a current source in parallel with a resistor, or vice versa. The key concept here is that when the original sources are deactivated (turned off), the equivalent resistance at the circuit's end terminals remains the same.
It is essential to note that when...
It is essential to note that when...
6.6K
Transformation
33
Microbial communities are dynamic environments where cell lysis releases free DNA into the surroundings. Other cells can take up this extracellular DNA through a process known as transformation.When a cell incorporates this foreign DNA into its genome, resulting in genetic modification, the process is known as transformation. Cells capable of this process are termed competent. Competence can be natural, as observed in certain bacteria and archaea, or artificially induced in the...
33


