A corpuscular picture of electrons in chemical bond

A corpuscular picture of electrons in chemical bond

We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with “floating and breathing” degrees of freedom and the spin-coupling of non-orthogonal valence-bond theory. Its accuracy for describing potential energy curve...

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Veröffentlicht in:The Journal of chemical physics 2016-03, Vol.144 (12), p.124109-124109
1. Verfasser: Ando, Koji
Format: Artikel
Sprache:eng
Schlagworte:
CHEMICAL BONDS
DEGREES OF FREEDOM
ELECTRONS
EXCITED STATES
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
Organic chemistry
Physics
POTENTIAL ENERGY
WAVE PACKETS
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Beschreibung
Zusammenfassung:We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with “floating and breathing” degrees of freedom and the spin-coupling of non-orthogonal valence-bond theory. Its accuracy for describing potential energy curves of chemical bonds in ground and excited states of spin singlet and triplet is examined.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4944827