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A priori Hartree—Fock crystal orbital calculations on polydiacetylene backbones

✍ Scribed by S. Suhai


Publisher
Elsevier Science
Year
1980
Tongue
English
Weight
875 KB
Volume
54
Category
Article
ISSN
0301-0104

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Three-dimensional Hartree–Fock crystal-o
✍ E. B. Starikov 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 275 KB

Ab initio Hartree᎐Fock crystal orbital quantum chemical calculations on various structural models of three-dimensional crystals of trans-polyacetylene and polythiophene were carried out. The results provide insight into the actual structure and symmetry of the crystalline polymers under study, which