Analytical second derivatives in ab initio Hartree–Fock crystal orbital theory of polymers
✍ Scribed by So Hirata; Suehiro Iwata
- Book ID
- 114143079
- Publisher
- Elsevier Science
- Year
- 1998
- Tongue
- English
- Weight
- 168 KB
- Volume
- 451
- Category
- Article
- ISSN
- 0166-1280
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📜 SIMILAR VOLUMES
Hartree᎐Fock crystal orbital calculations of two crystalline organic Ž . iodides, tetrathiafulvalenium triiodide TTF)I and dipyridinium decaiodide 3 Ž . NHC H )I , were carried out. The former crystal contains no true polyiodide chains, 5 5 2 10 whereas such chains are present in the latter crystal
Ab initio Hartree᎐Fock crystal-orbital calculations of dimorph ## Ž . tetramethyltetraselenafulvalene᎐tetracyanoquinodimethane TMTSF᎐TCNQ and Ž . dibenzotetrathiafulvalene᎐tetracyanoquinodimethane DBTTF᎐TCNQ , both as red and black crystals, were carried out. The crystal structures of the red and