Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 111, Issue 34, Pages 8286-8290Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp075173q
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A nonadiabatic quantum dynamics calculation involving four coupled potential energy surfaces (two degenerate (3)A' ', one (3)A', and one (1)A') and the spin-orbit coupling matrix for these states is reported for the title reaction. The results show that the important discrepancy between theoretically calculated and experimentally measured intramolecular isotope effects can at least in part be attributed to significant nonadiabatic effects.
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