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Force in SCF Theories. First and second derivatives of the potential energy hypersurface of chemical reaction systems
Author(s) -
Nakatsuji H.,
Hada M.,
Kanda K.,
Yonezawa T.
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230207
Subject(s) - hypersurface , chemistry , simplicity , computational chemistry , reactivity (psychology) , potential energy , chemical reaction , thermodynamics , atomic physics , physics , organic chemistry , quantum mechanics , mathematics , pure mathematics , medicine , alternative medicine , pathology
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.