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Communication: Experimental and theoretical investigations of the effects of the reactant bending excitations in the reaction
29.W. L. Hase, Encyclopedia of Computational Chemistry (Wiley, New York, 1998), pp. 399–407.
32.The harmonic frequency of the reactant and the corresponding nondegenerate frequencies,8 in , at the saddle-point configurations (1212, 1230) and ( or ) (1300, 1331) or (1269, 1343) indicate that the excitation of the fundamental of changes the ground-state vibrationally adiabatic barrier height of the HF channel by (−104, −86), whereas the change is only or for the DF channel. Note that the CH stretching excitation decreases the vibrationally adiabatic barrier height for the HF channel even more significantly (by );7 however, at low , this cannot compensate the long-range steering effect, which strongly favors the CD bonds.
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The effects of the reactant bending excitations in the reaction are investigated by crossed molecular beam experiments and quasiclassical trajectory(QCT) calculations using a high-quality ab initio potential energy surface. The collision energy dependence of the cross sections of the reactions for the correlated product pairs and is obtained. Both experiment and theory show that the bending excitation activates the reaction at low and begins to inactivate at higher . The experimental excitation functions display surprising peak features, especially for the channels, indicating reactive resonances (quantum effects), which cannot be captured by quasiclassical calculations. The reactant state-specific QCT calculations predict that the bending mode excitation is the most efficient to drive the reaction and the and modes enhance the DF and HF channels, respectively.
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