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- W1996247005 abstract "Abstract Accurate Hellmann–Feynman force method for the first and second derivatives of energy has been applied to the studies of the chemical reaction systems. We have studied (1) the electronic origins of the structure‐reactivity correlations in the reactions CH 3 + H → CH 4 and CH 3 + CH 3 → C 2 H 6 and (2) the geometries and force constants in the reaction intermediate and the transition state of the reactions F − + HF → [FHF] − → FH + F − and H − + CH 4 → CH 4 + H − , respectively. An intuitive simplicity of the underlying concepts of the first and second derivatives of the present approach is shown in the analysis." @default.
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- W1996247005 date "1983-02-01" @default.
- W1996247005 modified "2023-10-09" @default.
- W1996247005 title "Force inSCF Theories. First and second derivatives of the potential energy hypersurface of chemical reaction systems" @default.
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- W1996247005 doi "https://doi.org/10.1002/qua.560230207" @default.
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