通过改变电子密度的电离依赖在密度函数理论中引入一个新的交换函数
1Department of Physics, Urmia University, Urmia, Iran.
Scientific reports
|February 8, 2024
概括
这项研究在密度函数理论中引入了一个新的交换函数. 它通过改进电子密度来改善分子能量计算,直接将其与电离能联系起来以获得更高的准确性.
科学领域:
- 计算化学是一种计算化学.
- 量子化学是一种量子化学.
- 材料科学是一种材料科学.
背景情况:
- 密度函数理论 (DFT) 依赖于交换相关函数,每个函数都有特定系统的优缺点.
- Chachiyo等人以前的工作. 使用简化的电子密度,导致分子能量计算中的不准确性,原因是未解决的电离能变化.
- 准确的函数对于预测分子性质和反应途径至关重要.
研究的目的:
- 开发一种新的交换功能,提高分子能量计算的精度.
- 通过将电离能纳入电子密度来解决现有的功能限制.
- 为了提高计算双极时刻,总能量,结合能量和零点能量的准确性.
主要方法:
- 基于Chachiyo的方法,我们得出了交换函数的新关系.
- 电子密度被修正为与原子电离能直接相关.
- 拟议的功能已经实施并使用罗量子包对56个分子进行了测试.
- 核心电子的贡献被调整以进一步提高结果的准确性.
主要成果:
- 新的功能证明了在计算分子能量方面提高了准确性.
- 观察到双极时刻的计算错误显著减少.
- 对各种分子的总,结合和零点能量实现了更高的精度.
- 该方法对含有第一,第二和第三排元素的分子表现良好.
结论:
- 开发的交换函数为分子系统的DFT计算提供了更准确的方法.
- 将电子密度与电离能相联系是一种改善功能设计的有希望的策略.
- 这些发现有助于在化学和材料科学中更可靠的计算预测.
更多相关视频
16:11Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
2.3K
10:52Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
12.8K
相关概念视频
03:07Electron Affinity
35.5K
The electron affinity (EA) is the energy change for adding an electron to a gaseous atom to form an anion (negative ion).
35.5K
01:17Ion Exchange
592
Ion exchange chromatography separates charged molecules from a solution by reversibly exchanging them with mobile, or 'active', ions associated with the oppositely charged stationary phase. This method can be used to separate ions, soften and deionize water, and purify solutions. The polymers comprising the ion-exchange column are high-molecular-weight and chemically stable polymers, crosslinked to be porous and essentially insoluble. They are also functionalized with either acidic or...
592
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
42.6K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
42.6K
02:46Electron Configurations
16.7K
Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
The relative energies of the subshells determine the order in which atomic orbitals are filled (1s, 2s, 2p, 3s, 3p,...
16.7K
02:58Crystal Field Theory - Octahedral Complexes
26.5K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.5K
01:27π Electron Effects on Chemical Shift: Overview
1.1K
An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
1.1K