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相关概念视频

Electronic Structure of Atoms02:28

Electronic Structure of Atoms

21.0K

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...
21.0K
Electron Orbital Model01:18

Electron Orbital Model

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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
The first shell is closest to the nucleus, and it has only one subshell with a single spherical orbital called the...
67.5K
Electron Configuration of Multielectron Atoms03:26

Electron Configuration of Multielectron Atoms

39.3K
The alkali metal sodium (atomic number 11) has one more electron than the neon atom. This electron must go into the lowest-energy subshell available, the 3s orbital, giving a 1s22s22p63s1 configuration. The electrons occupying the outermost shell orbital(s) (highest value of n) are called valence electrons, and those occupying the inner shell orbitals are called core electrons. Since the core electron shells correspond to noble gas electron configurations, we can abbreviate electron...
39.3K
π Electron Effects on Chemical Shift: Overview01:27

π 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
Electron Configurations02:46

Electron Configurations

16.3K
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,...
16.3K
Electron Behavior01:09

Electron Behavior

7.9K
Electrons are negatively charged subatomic particles attracted to and orbit around the positively-charged nucleus of an atom. They reside in spaces associated with energy levels called shells and are further organized into subshells and orbitals within each shell.
Electrons Orbit the Nucleus
Electrons are found in specific locations outside of the nucleus. The shell in which an electron resides indicates the general energy level of the electron: those closer to the nucleus have less energy,...
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在云计算环境中的电子结构模拟.

Eric J Bylaska1, Ajay Panyala2, Nicholas P Bauman1

  • 1Physical Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, USA.

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在PubMed 上查看摘要

概括
此摘要是机器生成的。

像云计算和量子计算这样的现代计算技术增强了科学模拟. 这项研究评估了量子化学方法.

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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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科学领域:

  • 计算化学和材料科学计算化学和材料科学
  • 高性能计算 (HPC) 和云计算应用程序

背景情况:

  • 计算范式 (HPC,量子,云) 的进步为科学模拟提供了新的可能性.
  • 可扩展的计算化学是从这些技术进步中受益的一个关键领域.

研究的目的:

  • 在各种软件包中评估各种量子化学配方的性能.
  • 检查复杂的模拟工作流程,数据管理和准确性评估策略.
  • 探索云计算在先进科学研究设施中的作用.

主要方法:

  • 从低序到高精度方法对量子化学方法的评估.
  • 在包括NWChem,NWChemEx和Azure Quantum Elements在内的平台上实施和测试.
  • 使用箭头自动化工作流程进行高通量模拟和准确性评估.

主要成果:

  • 详细分析不同量子化学方法和软件的性能.
  • 展示高效的复杂模拟工作流程和数据处理.
  • 对云平台用于计算化学的实际应用的见解.

结论:

  • 云计算平台对于推进计算化学和大规模模拟至关重要.
  • 优化工作流程和准确性评估对于可靠的科学发现至关重要.
  • 这项研究为利用化学研究中的现代计算资源提供了路线图.