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• W2036226875 endingPage "10581" @default.
• W2036226875 startingPage "10571" @default.
• W2036226875 abstract "Spin-unrestricted zeroth order regular approximation (ZORA) and the scalar relativistic method based on Pauli Hamiltonian implemented in the Amsterdam Density Functional suite were used to calculate the electronic g tensor for isolated covalent {CuNO}11 and electrostatic {q-NO}1 species and for various model molecular and nonmolecular {CuNO}11-containing systems, epitomizing copper nitrosyl cage adducts in the ZSM-5 zeolite. The predicted g tensor values using the ZORA/VWN scheme were in satisfactory agreement with experimental EPR results. Relativistic, diamagnetic, and paramagnetic contributions to the calculated g tensor were quantified. The nature of the observed Δg shifts was discussed in terms of the molecular orbital contributions due to the magnetic field-induced couplings and their structure sensitivity. The influence of basis set and exchange-correlation functional on the results was also briefly evaluated." @default.
• W2036226875 created "2016-06-24" @default.
• W2036226875 creator A5029130040 @default.
• W2036226875 creator A5082665060 @default.
• W2036226875 date "2005-10-28" @default.
• W2036226875 modified "2023-10-18" @default.
• W2036226875 title "Relativistic Density Functional Calculations of EPR <b><i>g</i></b> Tensor for η{CuNO}¹¹ Species in Discrete and Zeolite-Embedded States" @default.
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• W2036226875 doi "https://doi.org/10.1021/jp0526501" @default.
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• W2036226875 hasPublicationYear "2005" @default.
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