Ab initiostudy of a linear chain of H atoms using different orbitals for different spins
- 1 July 1976
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 14 (1), 76-77
- https://doi.org/10.1103/physrevb.14.76
Abstract
The variational form of the ab initio crystal-orbital method using different orbitals for different spins is applied to an infinite linear chain of H atoms. The cohesive energy of the optimized arrangement of the H-atom chain is 0.039 a.u. The correlation energy obtained is 0.11 eV/atom.Keywords
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