Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”

Phun, Gabriel S.; Wong, Bryan M.

doi:10.1021/acs.jpclett.4c01984

Title: Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”

Journal Article · 14 November 2024 · Journal of Physical Chemistry Letters

DOI: https://doi.org/10.1021/acs.jpclett.4c01984 · OSTI ID:2477582

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University of California, Riverside, CA (United States)

Since its appearance in and recent re-investigation in the dimethylpiperazine cation (DMP⁺) has generated considerable discussion and controversy in the scientific literature over the existence of stable, local energy minima in this molecular system. Specifically, prior assumptions that the Rydberg state and radical cation of DMP are similar have led to significant confusion and debate regarding the accuracy of various quantum chemistry methods and the existence of stable configurations of DMP+ itself. The purpose of this Viewpoint is to highlight recent studies that call into question the main findings in the previously mentioned works as well as present new CCSDT (Coupled-Cluster with Single, Double, and Triple excitations) calculations to finally bring closure to this controversy.

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Research Organization:: University of California, Riverside, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0022209

OSTI ID:: 2477582

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 45 Vol. 15; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Comment on “Localized and Delocalized States of a Diamine Cation: Resolution of a Controversy”

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