Hartree-fock instability in connection with the structure and geometry of some conjugated molecules
β Scribed by B.Ya. Simkin; M.N. Glukhovtsev; V.I. Minkin
- Book ID
- 107732305
- Publisher
- Elsevier Science
- Year
- 1980
- Tongue
- English
- Weight
- 466 KB
- Volume
- 71
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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
## Abstract Electronic structure and collective excitations of long molecules with conjugated bonds in the main chain (linear polyene, cyclic polyene, polyphenylacetylene (PPA)) are considered. The electronic structure of these polymers is investigated by the generalized HartreeβFock method. The fi