.

Chong Sun1, Fei Gao2, Gustavo E Scuseria1,2

  • 1Department of Chemistry, Rice University, Houston, Texas 77005-1892, United States.

概括

这项研究引入了一种新方法,选择单双激发的非对角配置相互作用 (SNOCISD),以准确地捕捉电子结构理论中的动态相关性. 通过压缩激发,SNOCISD提高了准确性,改善了分子解离和凝聚物质模型的计算.

相关概念视频

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Interpreting ¹H NMR Signal Splitting: The (n + 1) Rule

In the AX proton spin system, proton A can sense the two spin states of a coupled proton X, resulting in a doublet NMR signal with two peaks of equal (1:1) intensity. When proton A is coupled to two equivalent protons (AX2 spin system), the spin states of each X can be aligned with or against the external field, creating three possible scenarios. This results in a 1:2:1  triplet signal, where the central peak corresponds to the chemical shift of A and is twice as large or intense as the...
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¹H NMR: Interpreting Distorted and Overlapping Signals

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.
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¹H NMR Signal Multiplicity: Splitting Patterns01:13

¹H NMR Signal Multiplicity: Splitting Patterns

When protons A and X are coupled, their nuclear spin energy levels are slightly modified. This is because the energy required to excite proton A to a spin state parallel to proton X is slightly different from the energy required for it to become anti-parallel to spin X. Consequently, there are two possible excitation frequencies for A (A1 and A2), depending on the spin state of X, and vice versa. The mutual nature of coupling implies that the difference between frequencies A1 and A2, indicated...
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Double Resonance Techniques: Overview

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¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

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