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- W2010996422 abstract "The structure and harmonic frequencies of the 2B2 state of AlC2H4 have been determined at the SCF level using a triple-ζ plus polarization (TZ2P) basis set. A binding energy of the complex of 9–10 kcal mol–1 has been determined with electron correlation calculated using configuration interaction including all single and double excitations (CISD). The vibrational frequencies have been predicted using the scaled quantum-mechanical force field method and yields values in better agreement with experiment than those from a CISD calculation. A more weakly bound complex at a longer Al⋯C2H4 distance is found, but may be a computational artefact." @default.
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- W2010996422 date "1990-01-01" @default.
- W2010996422 modified "2023-10-18" @default.
- W2010996422 title "Ab initio study of the structure and vibrational frequencies of the 2B2 state of AlC2H4" @default.
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- W2010996422 doi "https://doi.org/10.1039/ft9908601399" @default.
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