Premium
Ab initio crystal orbital calculations on (CH) n and (HF) n with extended basis sets
Author(s) -
I'haya Y. J.,
Narita S.,
Fujita Y.,
Ujino H.
Publication year - 1984
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560260818
Subject(s) - ab initio , bent molecular geometry , basis (linear algebra) , chemistry , basis set , molecular physics , ab initio quantum chemistry methods , computational chemistry , hydrogen fluoride , crystal (programming language) , molecular orbital , polyacetylene , hartree–fock method , atomic physics , physics , mathematics , molecule , geometry , density functional theory , inorganic chemistry , organic chemistry , polymer , computer science , programming language
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.