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- W1968314976 abstract "We report variational calculations of a large number of vibrational states of HCO2 and the H···CO2 transition state for J = 0 using the code MULTIMODE and a realistic six degree-of-freedom potential energy surface. State-dependent rotational constants for both species are calculated for the same sets of vibrational states from exact rotation/vibration calculations for J = 1. The results of these variational calculations are used to obtain RRKM rate constants for the decomposition of HCO2 to form H + CO2. Comparison is made between these nonseparable RRKM results and those obtained from a standard, separable harmonic oscillator/rigid rotor evaluation of the RRKM rate constant expression. Significant differences between the nonseparable and separable results are found." @default.
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- W1968314976 date "1999-04-01" @default.
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- W1968314976 title "RRKM Theory beyond the Separable Harmonic Approximation: The HCO<sub>2</sub> → H + CO<sub>2</sub> Unimolecular Decomposition" @default.
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- W1968314976 doi "https://doi.org/10.1021/jp9843961" @default.
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