Ammonia dimer: extremely fluxional but still hydrogen bonded.

ABSTRACT: In the 1980s, Nelson, Fraser, and Klemperer (NFK) published an experimentally derived structure of the ammonia dimer dramatically different from the structure determined computationally, which led these authors to the question "Does ammonia hydrogen bond?". This question has not yet been answered satisfactorily. To answer it, we have developed an ab initio potential energy surface (PES) for this dimer at the limits of the current computational capabilities and performed essentially exact six-dimensional calculations of the vibration-rotation-tunneling (VRT) spectra of NH₃-NH₃ and ND₃-ND₃, obtaining an unprecedented agreement with experimental spectra. In agreement with other recent electronic structure calculations, the global minimum on the PES

SUBMITTER: Jing A 

PROVIDER: S-EPMC8933541 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature