Quantum scattering calculations on chemical reactions

SC Althorpe, DC Clary - Annual review of physical chemistry, 2003 - annualreviews.org
▪ Abstract This review discusses recent quantum scattering calculations on bimolecular
chemical reactions in the gas phase. This theory provides detailed and accurate predictions …

Quantum dynamics of complex-forming bimolecular reactions

H Guo - International Reviews in Physical Chemistry, 2012 - Taylor & Francis
Many gas-phase chemical reactions proceed via reaction intermediates, supported by
potential wells. The characteristics of such complex-forming reactions differ drastically from …

Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments

S Gómez-Carrasco, O Roncero - The Journal of chemical physics, 2006 - pubs.aip.org
A procedure for the transformation from reactant to product Jacobi coordinates is proposed,
which is designed for the extraction of state-to-state reaction probabilities using a time …

Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates

Z Sun, H Guo, DH Zhang - The Journal of chemical physics, 2010 - pubs.aip.org
The S-matrix for a scattering system provides the most detailed information about the
dynamics. In this work, we discuss the calculation of S-matrix elements for the A+ BC→ AB+ …

Quantum wavepacket method for state-to-state reactive cross sections

SC Althorpe - The Journal of Chemical Physics, 2001 - pubs.aip.org
The latest reactive scattering experiments1 study gasphase chemical reactions at an
unprecedented level of detail, and require rigorous, often fully quantum mechanical, 2, 3 …

Quantum wave packet treatment of cold nonadiabatic reactive scattering at the state-to-state level

B Buren, M Chen, Z Sun, H Guo - The Journal of Physical …, 2021 - ACS Publications
Cold and ultracold collisions are dominated by quantum effects, such as resonances,
tunneling, and nonadiabatic transitions between different electronic states. Due to the …

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H+ + D2 and Li + HF Examples

A Zanchet, O Roncero… - The Journal of …, 2009 - ACS Publications
The state-to-state differential cross sections for some atom+ diatom reactions have been
calculated using a new wave packet code, MAD-WAVE3, which is described in some detail …

Importance of long-range interactions in chemical reactions at cold and ultracold temperatures

PF Weck, N Balakrishnan - International Reviews in Physical …, 2006 - Taylor & Francis
We review the recent progress achieved in the theoretical description of chemical reactions
at low temperatures. In particular, we discuss the crucial role played by the van der Waals …

Li+ HF and Li+ HCl Reactions Revisited I: QCT Calculations and Simulation of Experimental Results

M Menéndez, E Garcia, M Lara… - The Journal of …, 2023 - ACS Publications
The Li+ HF and Li+ HCl reactions share some common features. They have the same
kinematics, relatively small barrier heights, bent transition states, and are both exothermic …

Time-dependent quantum mechanical wave packet dynamics

N Sathyamurthy, S Mahapatra - Physical Chemistry Chemical Physics, 2021 - pubs.rsc.org
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 …