Issue 13, 2021

Time-dependent quantum mechanical wave packet dynamics

Abstract

Starting from a model study of the collinear (H, H2) exchange reaction in 1959, the time-dependent quantum mechanical wave packet (TDQMWP) method has come a long way in dealing with systems as large as Cl + CH4. The fast Fourier transform method for evaluating the second order spatial derivative of the wave function and split-operator method or Chebyshev polynomial expansion for determining the time evolution of the wave function for the system have made the approach highly accurate from a practical point of view. The TDQMWP methodology has been able to predict state-to-state differential and integral reaction cross sections accurately, in agreement with available experimental results for three dimensional (H, H2) collisions, and identify reactive scattering resonances too. It has become a practical computational tool in predicting the observables for many A + BC exchange reactions in three dimensions and a number of larger systems. It is equally amenable to determining the bound and quasi-bound states for a variety of molecular systems. Just as it is able to deal with dissociative processes (without involving basis set expansion), it is able to deal with multi-mode nonadiabatic dynamics in multiple electronic states with equal ease. We present an overview of the method and its strength and limitations, citing examples largely from our own research groups.

Graphical abstract: Time-dependent quantum mechanical wave packet dynamics

Supplementary files

Article information

Article type
Perspective
Submitted
23 jul 2020
Accepted
19 out 2020
First published
19 out 2020

Phys. Chem. Chem. Phys., 2021,23, 7586-7614

Time-dependent quantum mechanical wave packet dynamics

N. Sathyamurthy and S. Mahapatra, Phys. Chem. Chem. Phys., 2021, 23, 7586 DOI: 10.1039/D0CP03929B

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