ABINITIO VALENCE BOND CLUSTER-EXPANSION FOR AN ALTERNATING INFINITE CHAIN OF HYDROGEN-ATOMS uri icon

abstract

  • A novel ab initio method is applied to a hydrogen atom chain with alternating bond lengths. This entails a cluster expansion approximation of an extended-system effective Hamiltonian, here taken to be of the valence bond or Heisenberg spin-exchange type. Within this approach, evidence is found that the chain remains dimerized over a very wide range of pressures. 1991.

published proceedings

  • JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

author list (cited authors)

  • POSHUSTA, R. D., & KLEIN, D. J.

citation count

  • 6

complete list of authors

  • POSHUSTA, RD||KLEIN, DJ

publication date

  • May 1991