Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
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 CH3 + H → CH4 and CH3 + CH3 → C2H6 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- + CH4 → CH4 + H-, respectively. An intuitive simplicity of the underlying concepts of the first and second derivatives of the present approach is shown in the analysis.
Type of Medium: