Dynamical electron correlation and the chemical bond. III. Covalent bonds in the A2 molecules (A = C–F)

For most molecules the spin-coupled generalized valence bond (SCGVB) wavefunction accounts for the effects of non-dynamical electron correlation. The remaining errors in the prediction of molecular properties and the outcomes of molecular processes are then solely due to dynamical electron correlati...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2024-10, Vol.26 (38), p.24809-24820
Hauptverfasser:	Dunning, Thom H, Xu, Lu T
Format:	Artikel
Sprache:	eng
Schlagworte:	Chemical bonds Correlation Covalent bonds Diatomic molecules Electron spin Molecular properties Potential energy Wave functions
Online-Zugang:	Volltext
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