𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Complete determination of molecular orbitals by measurement of phase symmetry and electron density

✍ Scribed by Wießner, M.; Hauschild, D.; Sauer, C.; Feyer, V.; Schöll, A.; Reinert, F.

Book ID
124071136
Publisher
Nature Publishing Group
Year
2014
Tongue
English
Weight
736 KB
Volume
5
Category
Article
ISSN
2041-1723

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📜 SIMILAR VOLUMES

Optimization of molecular electronic str
Optimization of molecular electronic structure calculations. 1. Local symmetry and local symmetricized orbitals
✍ A. B. Kovrikov 📂 Article 📅 1990 🏛 John Wiley and Sons 🌐 English ⚖ 302 KB

## Abstract A formalism is suggested of the so‐called local symmetricized orbitals to be used for the construction of a symmetricized basis in molecular electronic structure calculations. The local symmetricized orbitals are defined as additive contributions to the symmetry orbitals of a molecule t

Implications of Molecular Orbital Symmet
Implications of Molecular Orbital Symmetries and Energies for the Electron Delocalization of Inorganic Clusters
✍ Clémence Corminboeuf; R. Bruce King; Paul von Rague Schleyer 📂 Article 📅 2007 🏛 John Wiley and Sons 🌐 English ⚖ 387 KB

## Abstract Isostructural clusters exhibit contrasting magnetic properties when the number of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. __O~h~__ B~6~H~6~^2−^ is diatropic, whereas __O~h~__ Si~6~^2−^ is paratropic) or for those with different substitutents