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Updated: Jun 13, 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

Published on: April 8, 2020

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揭示了哈特里-福克节点在CASSCF相关性能量中的隐藏动态相关性

Martin Šulka1, Katarína Šulková1, Matúš Dubecký2

  • 1Advanced Technologies Research Institute, Faculty of Materials Science and Technology in Trnava, Slovak University of Technology in Bratislava, Bottova 25, 91724 Trnava, Slovakia.

The Journal of chemical physics
|September 17, 2024
PubMed
概括

一种新方法精确地将电子相关能量分为动态和非动态部分. 这种量子化学方法揭示了CASSCF方法包括不必要的动态相关性,挑战了传统的解释.

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Heteronuclear correlation spectroscopy is an analytical technique that investigates the coupling between different types of nuclei, often a proton and an X-nucleus, such as carbon-13 or nitrogen-15. This method is commonly used in nuclear magnetic resonance (NMR) spectroscopy to gain insights into complex chemical compounds' structural and compositional aspects. A typical heteronuclear correlation spectrum displays X-nucleus chemical shifts on one axis and a proton spectrum on the other...
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