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Theoretical studies on the inner‐sphere reorganization energies for the self‐exchange reactions of gas‐phase diatomic molecules HA (A = Mg, Al, Si, P, S, Cl)
Author(s) -
Bu Yuxiang,
Zhang Yuhua,
Qiu Linlin
Publication year - 1995
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.560540408
Subject(s) - diatomic molecule , chemistry , ab initio , basis set , electronic correlation , atomic physics , perturbation theory (quantum mechanics) , dissociation (chemistry) , molecule , ab initio quantum chemistry methods , morse potential , molecular physics , computational chemistry , density functional theory , physics , quantum mechanics , organic chemistry
On the basis of the recently proposed accurate calculation scheme of the inner‐sphere reorganization energies ( RE ) of the reactants in gas‐phase electron‐transfer xprocesses, the inner‐sphere RE values for the AH + AH + (A = Mg, Al, Si, P, S, Cl) self‐exchange systems are calculated in terms of an ab initio Hartree–Fock self‐consistent‐field MO method at different basis‐set levels (6‐31 G **, 6‐31 + G **, DZ , and DZP ). The structural parameters involved are also determined via the perturbation theory and the Dunham expansion of the Morse function and compared with the experimental values. Dissociation energies are corrected by electron correlation at the MP 2/6‐31 G * level. Results of the inner‐sphere REs obtained from different models via ab initio calculations for these systems discussed here are in full agreement with the corresponding experimental data. © 1995 John Wiley & Sons, Inc.