A SELF-CONSISTENT CRYSTAL-FIELD APPROACH TO THE STRUCTURES OF MOLECULAR-CRYSTALS APPLIED TO SOLID HCN

Journal article, 1992

A self-consistent crystal field (SCCF) method is developed and applied to two proposed tetragonal crystal structures of solid HCN, one consisting of parallel and the other of anti-parallel hydrogen-bonded HCN chains. The SCCF method gives 11.4 and 9.3 kcal/mol for the two structures, respectively. Experiment suggests the parallel structure with a 9.1 kcal/mol lattice energy. The calculated induced dipole moment and polarizability of the monomer and the local crystal field are compared with previous experimental and theoretical work. An efficient Ewald summation formulation is discussed and applied.