Quantum mechanical study of the structure and stability of molecular van der Waals' clusters II: (NH3)nHCN

Abstract

The structures and stabilities of small mixed clusters of ammonia with hydrogen cyanide have been studied usingab initio electronic structure calculations at the Hartree Fock and Moller Plesset levels of theory. Stable structures for (NH3)nHCN, n=1, 2, 3 have been located. Two stable structures and a transition state for the heterodimer are described.