相关实验视频
Updated: Jun 19, 2025

06:53
Photoelectron Imaging of Anions Illustrated by 310 Nm Detachment of F−
Published on: July 27, 2018
8.7K
Ab initio 电子结构分析HfN0的地面和激发状态
1Physics and Chemistry of Materials (T-1), Los Alamos National Laboratory, Los Alamos, NM 87545, USA. isuru@lanl.gov.
Physical chemistry chemical physics : PCCP
|July 26, 2024
概括
本研究使用先进的计算方法分析了化 (HfN) 和其离子 (HfN+). 这两种物种都表现出三重结合,HfN+显示出强大的结合能量,为未来的研究提供了关键数据.
科学领域:
- 量子化学 是一个量子化学.
- 计算材料科学科学 计算材料科学
- 频谱学是一种光谱学.
背景情况:
- 对于第三排过渡金属二原子物种的高层次ab initio电子结构计算,在计算上要求较高,并且探索较少.
- 对化 (HfN) 和其离子 (HfN+) 的准确理论数据有限,阻碍了实验验证和应用开发.
研究的目的:
- 在HfN和HfN+中对电子状态和化学键进行全面的理论研究.
- 计算潜在能量曲线 (PEC),能量和光谱参数,分别为HfN和HfN+的十四个和十八个电子状态.
- 为了阐明这些物种的核心电子相关效应和化学结合模式.
主要方法:
- 使用多引用配置交互 (MRCI) 和合集群单双和扰乱三倍 [CCSD (T) ] 计算方法.
- 采用大相关性一致的基础集,在电子结构计算中提供高精度.
- 分析平衡电子配置以了解化学键.
主要成果:
- 报告了许多HfN和HfN+电子状态的PEC,能量和光谱参数.
- 确定了HfN (X2Σ+) 和HfN+ (X1Σ+) 的地面状态电子配置.
- 在HfN和HfN+的基态中证实了三重结合,结合能分别为124.86和109.10 kcal mol-1.
结论:
- 该研究为HfN和HfN+的电子结构和结合提供了宝贵的理论见解.
- 计算的属性与现有的实验数据保持一致,为未来研究提供可靠的参考.
- 这些发现提高了对第三排过渡金属二原子物种的理解,特别是HfN和HfN+.
更多相关视频
相关概念视频
The Aufbau Principle and Hund's Rule
47.3K
To determine the electron configuration for any particular atom, we can build the structures in the order of atomic numbers. Beginning with hydrogen, and continuing across the periods of the periodic table, we add one proton at a time to the nucleus and one electron to the proper subshell until we have described the electron configurations of all the elements. This procedure is called the aufbau principle, from the German word aufbau (“to build up”). Each added electron occupies the...
47.3K
Electron Configurations
16.5K
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,...
16.5K
Molecular Orbital Theory II
19.0K
Molecular Orbital Energy Diagrams
19.0K
Atomic Nuclei: Nuclear Spin State Population Distribution
967
Near absolute zero temperatures, in the presence of a magnetic field, the majority of nuclei prefer the lower energy spin-up state to the higher energy spin-down state. As temperatures increase, the energy from thermal collisions distributes the spins more equally between the two states. The Boltzmann distribution equation gives the ratio of the number of spins predicted in the spin −½ (N−) and spin +½ (N+) states.
967
Exceptions to the Octet Rule
28.0K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
28.0K
Electronic Structure of Atoms
21.2K
An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
21.2K

