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Dyson Orbitals and Double Rydberg Anions: Methylated, Annulated and Paramagnetic.

07:00 EST 3rd December 2019 | BioPortfolio

Summary of "Dyson Orbitals and Double Rydberg Anions: Methylated, Annulated and Paramagnetic."

A Double Rydberg anion (DRA) consists of a saturated, closed-shell, molecular cation and two electrons that occupy diffuse orbitals. Techniques of ab initio electron propagator theory (EPT) predict the existence and spectra of three new classes of DRAs. The first, with the formula NH(CH), has vertical electron detachment energies (VEDEs) that vary between 0.24 and 0.39 eV and corresponding Dyson orbitals that accumulate near the periphery of N-H bonds. An internal hydrogen bond that forms a ring with five members occurs in the second class. In paramagnetic DRA isomers, electrons are assigned to two, diffuse, triplet-coupled spin-orbitals that localize outside the N-H bonds of a cationic, tetrahedral center or outside bonds on a nearby amide or methyl group. Effects of delocalization, dispersion and radial correlation between diffuse electrons on VEDEs are described in terms of Dyson orbitals and their pole strengths. These concepts of EPT connect ground-state and spectral properties to each other and provide a rigorous, systematic and insightful approach to predicting and characterizing novel patterns of chemical bonding and molecular electronic structure.

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This article was published in the following journal.

Name: The journal of physical chemistry. A
ISSN: 1520-5215
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