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Perturbation treatment of multiple site reactivity. II. Additivity in trimolecular interactions
Author(s) -
Chang Shih Y.,
Weinstein Harel
Publication year - 1978
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.560140612
Subject(s) - supermolecule , additive function , chemistry , reactivity (psychology) , computational chemistry , perturbation theory (quantum mechanics) , perturbation (astronomy) , statistical physics , physics , molecule , quantum mechanics , mathematics , organic chemistry , medicine , mathematical analysis , alternative medicine , pathology
A multiple perturbation method for the study of molecular reactivity following multiple site interactions has been extended to trimolecular systems. The theory is reformulated by the many‐body diagrammatic method. While adding no new physical content to the previous theory, the present formulation allows for a systematic way of evaluating higher‐order energies. The additivity of perturbation contributions to the modification of molecular reactivity is tested on dihydrated adenine. The results compare favorably with supermolecule calculations.