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• W3098550343 abstract "We study the quasiparticle band structure of isolated, infinite HF and HCl bent (zigzag) chains and examine the effect of the crystal field on the energy levels of the constituent monomers. The chains are one of the simplest but realistic models of the corresponding three-dimensional crystalline solids. To describe the isolated monomers and the chains, we set out from the Hartree-Fock approximation, harnessing the advanced Green's function methods local molecular orbital algebraic diagrammatic construction (ADC) scheme and local crystal orbital ADC (CO-ADC) in a strict second order approximation, ADC(2,2) and CO-ADC(2,2), respectively, to account for electron correlations. The configuration space of the periodic correlation calculations is found to converge rapidly only requiring nearest-neighbor contributions to be regarded. Although electron correlations cause a pronounced shift of the quasiparticle band structure of the chains with respect to the Hartree-Fock result, the bandwidth essentially remains unaltered in contrast to, e.g., covalently bound compounds." @default.
• W3098550343 created "2020-11-23" @default.
• W3098550343 creator A5046991515 @default.
• W3098550343 date "2006-10-18" @default.
• W3098550343 modified "2023-10-09" @default.
• W3098550343 title "Quasiparticle band structure of infinite hydrogen fluoride and hydrogen chloride chains" @default.
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• W3098550343 doi "https://doi.org/10.1063/1.2357929" @default.
• W3098550343 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17059283" @default.
• W3098550343 hasPublicationYear "2006" @default.
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