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¹H NMR: Interpreting Distorted and Overlapping Signals01:02

¹H NMR: Interpreting Distorted and Overlapping Signals

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Spin systems where the difference in chemical shifts of the coupled nuclei is greater than ten times J are called first-order spin systems. These nuclei are weakly coupled, and their chemical shifts and coupling constant can generally be estimated from the well-separated signals in the spectrum.
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
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Atomic Emission Spectroscopy: Overview01:20

Atomic Emission Spectroscopy: Overview

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Atomic emission spectroscopy (AES) is an analytical technique used to determine the elemental composition of a sample by analyzing the light emitted from excited atoms. In AES, atoms in a sample are excited to higher energy levels by thermal energy from high-temperature sources, such as plasma, arcs, or sparks. When these excited atoms return to lower energy states, they emit light at specific wavelengths characteristic of each element. The resulting atomic emission spectrum, which consists of...
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Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

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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,...
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Updated: Jun 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

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评估成本和准确性在两个点的完整基准设置外推方案使用有效的分散基准设置.

Aiswarya M Parameswaran1, Antonio Fernández-Ramos2, Donald G Truhlar1

  • 1Department of Chemistry, Chemical Theory Center, and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.

The journal of physical chemistry. A
|December 3, 2024
PubMed
概括

研究人员发现,使用较小的jun-cc-pVXZ或jul-cc-pVXZ基数组来推断到完整基数组 (CBS) 极限提供了一个成本有效的替代方案. 这种方法实现了与较大的基数集可比的精度,优化了电子结构计算中的计算费用.

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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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相关实验视频

Last Updated: Jun 6, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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Excitonic Hamiltonians for Calculating Optical Absorption Spectra and Optoelectronic Properties of Molecular Aggregates and Solids
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科学领域:

  • 计算化学计算化学
  • 量子化学 是一个量子化学.
  • 电子结构理论 电子结构理论

背景情况:

  • 完整基准集 (CBS) 外推对于准确的电子结构计算至关重要.
  • 传统方法通常依赖于大型,计算上昂贵的相关性一致的基础集.
  • 之前的研究已经探索了用增强基础集的两点推断方案.

研究的目的:

  • 为了研究较小的基础集的有效性,用于CBS外推.
  • 评估使用jun-cc-pVXZ和jul-cc-pVXZ基准集的成本-绩效权衡.
  • 为了确定与较大的基数集可与较低的计算成本实现可比性准确性.

主要方法:

  • 采用两点推断方案来确定CBS极限.
  • 使用了jun-cc-pVXZ和jul-cc-pVXZ基础集,其中包含的分散函数较少.
  • 从较小的基础集与较大,增强的基础集 (aug-cc-pVXZ) 获得的结果进行比较.

主要成果:

  • 使用jun-cc-pVXZ和jul-cc-pVXZ基数组进行外推,结果的准确性与使用更大的基数组获得的结果相比.
  • 较小的基础集可以显著降低计算成本.
  • 这种方法在准确性和计算成本之间提供了有利的平衡.

结论:

  • 较小的基础集,如jun-cc-pVXZ和jul-cc-pVXZ对于CBS推断是有效的.
  • 使用这些较小的基础集,为实现准确的电子结构结果提供了一个计算效率高的策略.
  • 这种方法为研究人员提供了一个实用的妥协方案,平衡准确性和资源限制.