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 …

Scattering resonances in the simplest chemical reaction

F Fernández-Alonso, RN Zare - Annual review of physical …, 2002 - annualreviews.org
▪ Abstract Recent studies of state-resolved angular distributions show the participation of
reactive scattering resonances in the simplest chemical reaction. This review is intended for …

Observation of geometric phase effect through backward angular oscillations in the H + HD → H2 + D reaction

S Li, J Huang, Z Lu, Y Shu, W Chen, D Yuan… - Nature …, 2024 - nature.com
Quantum interference between reaction pathways around a conical intersection (CI) is an
ultrasensitive probe of detailed chemical reaction dynamics. Yet, for the hydrogen exchange …

A hierarchical family of global analytic Born–Oppenheimer potential energy surfaces for the reaction ranging in quality from double-zeta to the complete basis …

SL Mielke, BC Garrett, KA Peterson - The Journal of chemical physics, 2002 - pubs.aip.org
A hierarchical family of analytical Born–Oppenheimer potential energy surfaces has been
developed for the H+ H 2 system. Ab initio calculations of near full configuration interaction …

Geometric phase effects in chemical reaction dynamics and molecular spectra

BK Kendrick - The Journal of Physical Chemistry A, 2003 - ACS Publications
The theoretical methodology for including the effects of the geometric phase in quantum
reactive scattering and bound-state calculations is reviewed. Two approaches are …

The geometric phase controls ultracold chemistry

BK Kendrick, J Hazra, N Balakrishnan - Nature communications, 2015 - nature.com
The geometric phase is shown to control the outcome of an ultracold chemical reaction. The
control is a direct consequence of the sign change on the interference term between two …

Theories of reactive scattering

W Hu, GC Schatz - The Journal of chemical physics, 2006 - pubs.aip.org
This paper is an overview of the theory of reactive scattering, with emphasis on fully
quantum mechanical theories that have been developed to describe simple chemical …

Metastable states of ozone calculated on an accurate potential energy surface

D Babikov, BK Kendrick, RB Walker, RT Pack… - The Journal of …, 2003 - pubs.aip.org
A new potential energy surface for ozone is developed. It is based on high level ab initio
data and includes an accurate description of the barrier region. Full quantum reactive …

Interference of Quantized Transition-State Pathways in the H + D2 → D + HD Chemical Reaction

D Dai, CC Wang, SA Harich, X Wang, X Yang… - Science, 2003 - science.org
The collision-energy dependence of the state-resolved differential cross section at a specific
backward-scattering angle for the reaction H+ D2→ D+ HD is measured with the D-atom …

The H+H2 reactive system. Progress in the study of the dynamics of the simplest reaction

FJ Aoiz*, L Bañares, VJ Herrero - International Reviews in Physical …, 2005 - Taylor & Francis
Progress in the understanding of the H+ H2 reaction and its isotopic variants is reviewed
with special attention to the achievements of the last decade. The detailed agreement …