<i>Ab initio</i> calculation of the heptamer (NH₃)₇ as a reasonable starting point for a description of the ammonia crystal

Abstract

Abstract Quasi‐Wannier functions for the ammonia crystal have been determined from optimized ab initio calculations of the heptamer (NH 3 ) 7 , thus accounting for all the first neighbor interactions. The calculated geometry and binding energy are in good agreement with their experimental counterparts.