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• W2034452086 abstract "We present an embedding scheme to introduce local corrections at post Hartree–Fock level to density functional theory (DFT) calculations. As a first application we study proton jump reactions in the zeolite HSSZ-13 and show that energy barriers and rate constants are significantly changed by second-order Møller–Plesset perturbation theory (MP2) corrections to plane wave based DFT calculations. Electronic energy barriers increase from 68 to 81 kJ/mol (dry zeolite), and from 22 to 30 kJ/mol (hydrated zeolite). The predicted heats of adsorption of one water molecule onto the Brønsted acidic sites O1 and O2 are 73 and 69 kJ/mol, respectively." @default.
• W2034452086 created "2016-06-24" @default.
• W2034452086 creator A5046737167 @default.
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• W2034452086 date "2004-04-01" @default.
• W2034452086 modified "2023-10-16" @default.
• W2034452086 title "A hybrid MP2/planewave-DFT scheme for large chemical systems: proton jumps in zeolites" @default.
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• W2034452086 doi "https://doi.org/10.1016/j.cplett.2004.02.056" @default.
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