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Golden-rule treatment on the ClO/ClO+ electron-transfer system by Shihai Yan; Yuxiang Bu; Mei Qin; Lixiang Sun; Keli Han is a Chemistry article available to read on EtoBox.

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The structures, properties and electron transfer reactivity of the ClO/ClO þ coupling system are studied in this paper at ab initio (HF and MP2) levels and the density functional theory (DFT: B3LYP, B3P86, B3PW91) levels employing 6-311 þ G(3df) basis set and on the basis of the golden-rule of the time-dependent perturbation theory. Investigations indicate that the results got from the B3LYP method employing 6-311 þ G(3df) basis set is in excellent agreement with the experiment. The activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated by using the B3LYP/6-311 þ G(3df) method, and then the electron transfer rates are determined at this level. The electronic coupling matrix element of EC.6 is very small, only 0.03 kcal/mol, while that of EC.7 is the biggest, being 12.41 kcal/mol, the corresponding electron transfer rate is also the fastest among these seven encounter complexes. The averaged electron transfer rate is about 1.672 £ 10 11 M 21 s 21 . It is indicated that the structures optimized by B3LYP method are more reliable than the results got from the other four methods. It also testified that the electronic couplin

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Author

Shihai Yan; Yuxiang Bu; Mei Qin; Lixiang Sun; Keli Han

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2003

Language

EN

Field

Chemistry (Physical Sciences)