Significant nonadiabatic effects in the S(1D) + HD reaction.
A nonadiabatic quantum dynamics calculation involving four coupled potential energy surfaces (two degenerate 3A' ', one 3A', and one 1A') 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.
Tian-Shu
TS
Chu
Ke-Li
KL
Han
George C
GC
Schatz