ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
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.
Zusätzliches Material:
3 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560230207
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