Portal de Periódicos da CAPES

Ab initio crystal orbital calculations on (CH)n and (HF)n with extended basis sets

1984; Wiley; Volume: 26; Issue: S18 Linguagem: Inglês

10.1002/qua.560260818

1097-461X

Yasumasa J. I’Haya, Susumu Narita, Y Fujita, H. Ujino,

Solid-state spectroscopy and crystallography

Ab initio crystal orbital calculations with extended basis sets and model potentials are performed for one-dimensional periodic systems. The results of restricted Hartree–Fock-type calculation for all-trans polyacetylene (CH)n and linear and bent hydrogen-bonded poly(hydrogen fluoride) (HF)n are mainly reported. The results, in particular total energies per unit cell, are shown to be much more dependent upon the basis sets than on the method of lattice-sum truncation, number of k points, or order of neighbor interactions.