• N Balakrishnan

Articles written in Journal of Chemical Sciences

• Three-dimensional time-dependent quantum mechanical study of the reaction He + H2+ → HeH+ + H

We report the results of a three-dimensional time-dependent quantum mechanical study of the reaction He + H2+ (v = 0,1 ) → HeH+ + H at 〈Eintrans 〉 = 1.0 eV, which reproduces clearly the vibrational enhancement for the system. In addition, preliminary results for He + HD+ (v = 1–3) suggest the preferential formation of HeD+ over HeH+ in the products.

• Quantum dynamics of the Cl+H2 reaction at ultracold temperatures

Quantum calculations are reported for the reaction between vibrationally excited H2 molecules and Cl atoms at energies ranging from the ultracold to thermal regimes. It is found that chemical reaction leading to vibrationally excited HCl molecules dominates over non-reactive vibrational quenching. The product HCl molecule is found to be formed predominantly in the $v = 1$ vibrational level with appreciable rotational excitation. A spin-orbit uncorrected value of $1.86 \times 10^{−12}$ cm3 molecule-1 s-1 is predicted for the rate coefficient in the zero-temperature limit, which is about two orders of magnitude larger than the thermal rate coefficient of the Cl+H2 reaction at 300 K.

• # Journal of Chemical Sciences

Volume 134, 2022
All articles
Continuous Article Publishing mode

• # Editorial Note on Continuous Article Publication

Posted on July 25, 2019