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1. Multireference coupled cluster study of energy splitting between singlet and triplet state of oxyallyl diradical

Author

Šimsa, Daniel, Pittner, Jiří, and Fišer, Jiří

Subjects
coupled clusters, oxyallylový diradikál, multireference methods, Mukherjee, multireferenční metody, Brillouin-Wigner, vázané klastry, oxyallyl diradical
Abstract

In the present work the energy gap between low-lying singlet and triplet electronic states are studied using Brillouin-Wigner and Mukherjee multireference coupled cluster methods. The calculated energy gaps and vibration states are compared with experimen- tal data of photoelectron spectra reported recently in [1]. 1

Published
2011

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