An accurate full-dimensional potential energy surface and quasiclassical trajectory dynamics of the H + H2O2 two-channel reaction

2018 ◽  
Vol 20 (35) ◽  
pp. 23095-23105 ◽  
Author(s):  
Xiaoxiao Lu ◽  
Kejie Shao ◽  
Bina Fu ◽  
Xingan Wang ◽  
Dong H. Zhang
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Trajectory Calculations ◽  
Trajectory Dynamics

Quasiclassical trajectory calculations reveal interesting dynamics features based on an accurate FI-NN PES for the H + H2O2 two-channel reaction.

scholarly journals Primary vs. secondary H-atom abstraction in the Cl-atom reaction with n-pentane

2017 ◽  
Vol 19 (2) ◽  
pp. 1614-1626 ◽  
Author(s):  
Shubhrangshu Pandit ◽  
Balázs Hornung ◽  
Greg T. Dunning ◽  
Thomas J. Preston ◽  
Kristian Brazener ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Velocity Map Imaging ◽  
Trajectory Calculations ◽  
Cl Atoms ◽  
Cl Atom

Velocity map imaging measurements and quasi-classical trajectory calculations on a newly developed, global potential energy surface combine to reveal the detailed mechanisms of reaction of Cl atoms with n-pentane.

Rotational resonances in the H2CO roaming reaction are revealed by detailed correlations

Science ◽  
2020 ◽  
pp. eabc4088
Author(s):  
Mitchell S. Quinn ◽  
Klaas Nauta ◽  
Meredith J. T. Jordan ◽  
Joel M. Bowman ◽  
Paul L. Houston ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Quantum State ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Trajectory Calculations

Since its discovery 16 years ago, “roaming” has become a ubiquitous mechanism in molecular photochemistry. Its general features are now understood, but little detail is known about how the potential energy surface (PES) determines reaction outcomes. We perform detailed experiments on H2CO photodissociation, determining fully correlated quantum state distributions of the H2 and CO products. These experiments reveal previously undetected bimodal CO rotational distributions. Insights from classical trajectory calculations demonstrate these features arise from resonances as the PES directs the reaction into cis and trans O–C–H···H critical geometries, which produce rebound and stripping mechanisms, respectively. These subtle and pervasive effects demonstrate additional complexity in this prototypical roaming reaction, which we expect to be general. They also provide detailed benchmarks for predictive theories of roaming.

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