Potential energy surfaces of a stacked dimer of benzene and its radical cation: what remains and what appears

Author:

Beregovaya Irina V.1ORCID,Shchegoleva Lyudmila N.1ORCID

Affiliation:

1. N.N. Vorozhtsov Novosibirsk Institute of Organic Chemistry, SB RAS, 9 Ac. Lavrentiev Ave., Novosibirsk 630090, Russia

Abstract

Each considered potential energy surface (PES) is a network of interconnected pseudorotation paths. The two-domain architecture of the PES of (C6H6)2+˙ comes from orbital isomerism.

Funder

Russian Foundation for Basic Research

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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