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PEIERLS MECHANISM OF HYDROGEN CHAIN (Ⅰ)——THE DIMERIZATION OF THE HARTREE-FOCK SOLUTIONS

FU RONG-TANG SUN XIN

PEIERLS MECHANISM OF HYDROGEN CHAIN (Ⅰ)——THE DIMERIZATION OF THE HARTREE-FOCK SOLUTIONS

FU RONG-TANG, SUN XIN
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  • Received Date:  09 March 1991
  • Published Online:  05 January 1992

PEIERLS MECHANISM OF HYDROGEN CHAIN (Ⅰ)——THE DIMERIZATION OF THE HARTREE-FOCK SOLUTIONS

  • 1. (1)复旦大学物理系,上海,200433;中国科学技术大学结构分析开放研究实验室,合肥,230026; (2)复旦大学物理系,上海,200433;中国科学院上海技术物理研究所红外物理国家实验室,上海,200083

Abstract: Ab initio study has been used to explore the problem if the Peierls instability in hydrogen chain presents or not. With a Gaussian-type-orbital basis set and periodicity of hydrogen chain, we construct a complete set of orthogonal and normalized wave functions in view of the second-neighbor approximation. Starting from the restricted Hartree-Fock scheme, we diagnoalize the Fock matrix analytically and calculate the LCAO-MO-SCF solutions. The dependence of the total energy on dimerization is analyzed, it is shown that the ground state of metal hydrogen chain is unstable, and that obvious dimerization may occur in infinite hydrogen chain. The Per erls instability presents in this system nevertheless.

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