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EOM-CC guide to Fock-space travel: The C2 edition

Abstract

Despite their small size, C2 species pose a big challenge to electronic structure owing to extensive electronic degeneracies and multi-configurational wave functions leading to a dense manifold of electronic states. We present detailed electronic structure calculations of C2, C2-, and C22- emphasizing spectroscopically relevant properties. We employ double ionization potential (DIP) and ionization potential (IP) variants of equation-of-motion coupled-cluster method with single and double substitutions (EOM-CCSD) and a dianionic reference state. We show that EOM-CCSD is capable of describing multiple interacting states in C2 and C2- in an accurate, robust, and effective way. We also characterize the electronic structure of C22-, which is metastable with respect to electron detachment.

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Publication details

The article was accepted on 29 Nov 2018 and first published on 29 Nov 2018


Article type: Paper
DOI: 10.1039/C8FD00185E
Citation: Faraday Discuss., 2018, Accepted Manuscript
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    EOM-CC guide to Fock-space travel: The C2 edition

    S. Gulania, Thomas-C. Jagau and A. I. Krylov, Faraday Discuss., 2018, Accepted Manuscript , DOI: 10.1039/C8FD00185E

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