Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy.

ABSTRACT: Recent Rydberg spectroscopy measurements of a diamine molecule, N,N'-dimethylpiperazine (DMP), indicate the existence of a localized electronic state as well as a delocalized electronic state. This implies that the cation, DMP⁺, can similarly have its positive charge either localized on one of the N atoms or delocalized over both. This interpretation of the experiments has, however, been questioned based on coupled cluster calculations. In this article, results of high-level multireference configuration interaction calculations are presented where a localized state of DMP⁺ is indeed found to be present with an energy barrier separating it from the delocalized state. The energy difference between the two states is in excellent agreement with the experimen

SUBMITTER: Galynska M 

PROVIDER: S-EPMC7875508 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature