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Updated: Jun 17, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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福特: 一套先进的多参考量子化学方法

Francesco A Evangelista1, Chenyang Li2, Prakash Verma1

  • 1Department of Chemistry and Cherry Emerson Center for Scientific Computation, Emory University, Atlanta, Georgia 30322, USA.

The Journal of chemical physics
|August 12, 2024
PubMed
概括

福特是一个开源库,用于先进的分子电子结构计算. 它可以快速开发和应用新的多参考方法.

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Chemical Shift: Internal References and Solvent Effects

In an NMR sample, precise measurement of the absolute absorption frequencies of nuclei is difficult. A standard internal reference compound is added, and the frequency difference between the reference signal and sample signals is measured.
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Electronic Structure of Atoms


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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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