NEAR HARTREE-FOCK LIMIT STUDY OF THE LINEAR-CHAIN OF HYDROGEN-ATOMS

The linear, equidistant chain of hydrogen atoms has been studied with the aid of the crystal orbital method. Extended gaussin basis sets have been used, with the aim to obtain near Hartree-Fock limit ground state properties. The metallic type and the broken symmetry type solution yielded energies of -0.5361 and -0.5372 hartree, respectively, for the total energy per hydrogen atom. These values are estimated to be at most 0.5 millihartree above the Hartree-Fock limit. The corresponding values for the equilibrium distance re are 1.840 and 1.843 bohr, respectively. © 1979.