Physical Sciences and Mathematics Commons^™

The Potential Energy Surface Of (Nh3)2, Z. Latajka, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

Ab initio calculations at the SCF and correlated levels are carried out to characterize the potential energy surface of the NH₃ dimer. The two basis sets used are 4‐31G∗ and a larger one containing two sets of d‐functions on N centers, 6‐31G∗∗ (1p, 2d). The only minimum occurring on the surface is a cyclic C_2h structure in which the two H‐bonding protons are displaced 42° from the N‐‐N axis. The surface contains a very shallow valley along the direction leading from this geometry to a single linear H bond although …