The potential energy surface of (NH3)2

• DOI: 10.1063/1.450143
• Publication Date: 2002-07-26T13:00:59Z
• Authors: Zdzisl/aw Latajka; Steve Scheiner
• Keywords: Potential energy surface; Gaussian orbital

A b initio calculations at the SCF and correlated levels are carried out to characterize potential energy surface of NH3 dimer. The two basis sets used 4-31G* a larger one containing d-functions on N centers, 6-31G** (1p, 2d). only minimum occurring is cyclic C2h structure in which H-bonding protons displaced 42° from N--N axis. contains very shallow valley along direction leading this geometry single linear H bond although there no corresponding arrangement. Despite symmetrically nonpolar character geometry, shallowness may allow zero point vibration effects displace minimum, thereby observed small dipole moment its sensitivity isotopic substitution.