On the Accuracy of an Analytical Potential Energy Surface for the CH4+ Cl Reaction and the Quasi-Classical Trajectory Calculations for Thermal Rate Constants

2005 ◽  
Vol 109 (36) ◽  
pp. 8071-8073 ◽  
Author(s):  
Cipriano Rangel ◽  
Joaquín Espinosa-García ◽  
José C. Corchado
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Rate Constants ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Trajectory Calculations ◽  
Thermal Rate Constants ◽  
Analytical Potential

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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