The effect of uncertainty on building blocks in molecules - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2022

The effect of uncertainty on building blocks in molecules

Andreas Savin
  • Fonction : Auteur
  • PersonId : 983184
Anthony Scemama

Résumé

Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in these regions. However, the probability to have a given arrangement, e.g., that corresponding to chemical formulas (bonds or atoms), is low in spite of often being maximal. Like in valence bond theory, it is useful to consider alternative distributions of the electrons. Exchanges of electrons should be considered not only between atoms, but also between other types of regions, like those attributed to lone pairs. It is useful to have definitions flexible enough to allow the user to find the reference representations he considers most relevant. We tentatively suggest a tool (the effective number of parties) to help one make the choice.
Fichier principal
Vignette du fichier
main.pdf (1.91 Mo) Télécharger le fichier
Origine : Fichiers produits par l'(les) auteur(s)

Dates et versions

hal-03611294 , version 1 (17-03-2022)

Identifiants

Citer

Andreas Savin, Anthony Scemama. The effect of uncertainty on building blocks in molecules. Journal of Chemical Physics, 2022, 156 (23), pp.234302. ⟨10.1063/5.0091681⟩. ⟨hal-03611294⟩
44 Consultations
30 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More