Energy gradient in the ab initio Hartree—Fock crystal-orbital formalism of one-dimensional infinite polymers

Ab initio Hartree–Fock crystal orbital s

Ab initio Hartree–Fock crystal orbital studies on charge-transfer complexes: Different crystal modifications of the same compounds

✍ E. B. Starikov 📂 Article 📅 1998 🏛 John Wiley and Sons 🌐 English ⚖ 414 KB

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