Effect of reagent rotation on isotopic branching in (He, HD+) collisions.
A three-dimensional time-dependent quantum mechanical wave packet approach is used to calculate reaction probability (P(R)) and integral reaction cross section (sigma(R)) values for both the channels of the reaction He + HD(+) (v = 1; j = 0, 1, 2, 3) --> HeH(D)(+) + D(H), over a range of translational energy (E(trans)) on the McLaughlin-Thompson-Joseph-Sathyamurthy (MTJS) potential energy surface using centrifugal sudden approximation for nonzero total angular momentum (J) values. The reaction probability plots as a function of translational energy for different J values exhibit several oscillations, which are characteristic of the system. It is shown that HeH(+) is preferred over HeD(+) for large J values and that HeD(+) is preferred over HeH(+) for small J values for all the rotational (j) states studied. The integral reaction cross section for both the channels and therefore the isotopic branching ratio for the reaction depend strongly on j in contrast to the marginal dependence shown by earlier QCT calculations. The computed results are in overall agreement with the available experimental results.
Tiwari
Ashwani Kumar
AK
Department of Chemistry, Indian Institute of Technology Kanpur, Kanpur 208016, India.
Sathyamurthy
N
N