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The electronic structure of the heptafulvalene trianion radical—The doublet instability of the Hartree-Fock solution and related phenomena

✍ Scribed by Azumao Toyota; Takeshi Nakajima

Publisher
Springer
Year
1982
Tongue
English
Weight
366 KB
Volume
61
Category
Article
ISSN
1432-2234

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📜 SIMILAR VOLUMES

The ground-state electronic structure of
The ground-state electronic structure of the heptafulvalene trianion radical
✍ Azumao Toyota; Takeshi Nakajima 📂 Article 📅 1983 🏛 Elsevier Science 🌐 French ⚖ 196 KB

The ground-state geometrical structure of the heptafulvalene trianion radical, calculated by using the semiempirical open-shell SCF MO method, is found to be of Czv symmetry.

An all-electron Hartree—Fock investigati
An all-electron Hartree—Fock investigation of the electronic structure and nature of bonding in the molecule YPd
✍ Irene Shim; Karl A. Gingerich 📂 Article 📅 1983 🏛 Elsevier Science 🌐 English ⚖ 547 KB

In the present imestigation u e present all-electron ab initio Hartree-Fock (HF) calculations of the three low-lying electronic sr.nes '2. 'X+\_ and '11 resulting from rhe interaction between an yttrium atom in the 'D4d'5s2 term and a p&sdium atcJm in the 'S Id" term. The basis sets used xxers of do