How many bound valence states does the C60− anion have?
Shachar Klaiman,Lorenz S. Cederbaum
Physical Chemistry Chemical Physics Pub Date : 03/24/2016 00:00:00 , DOI:10.1039/C6CP00667A
Abstract

We report on unprecedentedly large coupled cluster calculations for the C60 anion, and on a heuristic model uncovering the valence states of C60 that allow the resolution of the headlined question. Our results convincingly demonstrate that C60 possesses as many as four bound valence states: 2T1u, 2T1g, 2T2u and 2Hg. Our findings reconcile previous controversies regarding the existence of the bound 2T2u and 2Hg states. For all bound states of C60 we present an analysis of the radial and angular distributions of the excess electron, which reveals some unique properties of the valence states. Some interesting features of the introduced model are analyzed and discussed.

Graphical abstract: How many bound valence states does the C60− anion have?