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• W2020077050 abstract "A method for computing the sensitivity of diatomics-in-molecules (DIM) potential energy surfaces (PES) to variations in the parameters characterizing the diatomic fragment matrices is applied to the 1A′ states of H2O. The analysis, presented explicitly for 2 × 2 and 3 × 3 fragment matrices, identifies those parameters having the largest influence on local features of the PES. Estimates of the parameter alterations necessary to effect specific changes in the PES are easily provided, allowing manipulation of the DIM model so as to obtain a good overall representation of the PES. Local regions of the PES turn out to be sensitive to only a few parameters and are largely unaffected by the rest. This supports the notion, customary in reaction dynamics, that processes may be discussed qualitatively in terms of the local properties of a PES such as the position of a barrier or the type of energy release." @default.
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• W2020077050 date "1985-11-01" @default.
• W2020077050 modified "2023-09-25" @default.
• W2020077050 title "A sensitivity analysis of a diatomics-in-molecules model of the 1A′ states of H2O" @default.
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• W2020077050 doi "https://doi.org/10.1016/0301-0104(85)80181-6" @default.
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