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- W2410367416 abstract "To describe tunneling dynamics in polyatomic systems the Instanton formalism is combined with the complete potential-energy surface generated from ab-initio calculations. The applications range from the rate constant of molecular inversion in aziridine molecule, oxyranyl and dioxolanyl radical, to tunneling splittings in malonaldehyde and hydrogenoxalate anion, indoline, and tropolone, including mode-specific effects." @default.
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- W2410367416 date "1996-12-31" @default.
- W2410367416 modified "2023-09-23" @default.
- W2410367416 title "Combining instanton theory and ab initio data to model tunneling dynamics" @default.
- W2410367416 hasPublicationYear "1996" @default.
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