Surprisal analysis of classical trajectory calculations of rotationally inelastic cross sections for the Ar–N2 system; influence of the potential energy surface

1976 ◽  
Vol 65 (10) ◽  
pp. 4007-4015 ◽  
Author(s):  
M. D. Pattengill ◽  
R. B. Bernstein
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Classical Trajectory ◽  
Trajectory Calculations

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.

scholarly journals The stereodynamics study on the isotopic substitution C + SH(D, T) → H(D, T) + CS reactions on the new HCS(X2A′ ) potential energy surface

2017 ◽  
Vol 95 (12) ◽  
pp. 1219-1224 ◽  
Author(s):  
Lu-Lu Zhang ◽  
Shou-Bao Gao ◽  
Yu-Zhi Song ◽  
Da-Guang Yue ◽  
Guo-Meng Chen ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Substitution Effect ◽  
Classical Trajectory ◽  
Distribution Functions ◽  
Isotopic Substitution ◽  
Angle Distribution ◽  
Reagent Molecule

The quasi-classical trajectory calculations are carried out to investigate the isotopic substitution effect on title reactions based on the recently developed, accurate potential energy surface of the HCS(X2[Formula: see text]) (Song, Zhang, et al. Sci. Rep. 6, 37734 (2016)). The total integral cross sections (ICSs) and vibrational state resolved ICSs are obtained for C + SH(D, T) → H(D, T) + CS reactions. In addition, differential cross sections and two angle distribution functions P(θr), P([Formula: see text]) at different collision energies are investigated. It is found that the peaks of P(θr) and P([Formula: see text]) become lower with the reagent molecule SH turning into SD and ST.

scholarly journals Dissociative adsorption dynamics of nitrogen on a Fe(111) surface

2017 ◽  
Vol 19 (36) ◽  
pp. 24626-24635 ◽  
Author(s):  
M. A. Nosir ◽  
L. Martin-Gondre ◽  
G. A. Bocan ◽  
R. Díez Muiño
Keyword(s):  
Density Functional Theory ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Density Functional ◽  
Energy Surface ◽  
Dissociative Adsorption ◽  
Classical Trajectory ◽  
Functional Theory ◽  
Adsorption Dynamics ◽  
Trajectory Calculations

The dissociative adsorption dynamics of N2 on clean Fe(111) surfaces is theoretically investigated by means of quasi-classical trajectory calculations based on a multidimensional potential energy surface built from density functional theory.

Trajectory calculations and converged quantum cross sections for D + H2(υ = 1, j = 1, Erel = 1.02 eV) → HD(υ′ = 1, j′) + H on a new potential energy surface

1992 ◽  
Vol 195 (2-3) ◽  
pp. 144-152 ◽  
Author(s):  
William J. Keogh ◽  
Arnold I. Boothroyd ◽  
Peter G. Martin ◽  
Steven L. Mielke ◽  
Donald G. Truhlar ◽  
...  
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Trajectory Calculations

Energy-dependent stereodynamics for the H(2S)+NH(X3)→H2(X1Σg+)+N(4S) reaction on the improved ZH potential energy surface

2013 ◽  
Vol 91 (6) ◽  
pp. 387-391 ◽  
Author(s):  
Cui-Xia Yao ◽  
Guang-Jiu Zhao
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Cross Sections ◽  
Energy Surface ◽  
Center Of Mass ◽  
Classical Trajectory ◽  
Rotational Alignment ◽  
Title Reaction ◽  
Calculation Results ◽  
Generalized Differential

In this work, quasi-classical trajectory (QCT) calculations have been first carried out for the title reaction on a new global potential energy surface for the lowest quartet electronic state, 4A″. The average rotational alignment factor [P2(j'·k)] as a function of collision energy and the two commonly used polarization dependent generalized differential cross sections PDDCS00, PDDCS20, have been calculated in the center-of-mass (CM) frame, separately. Three angular distributions, P(θr), P(φr), and P(θr, φr) are also calculated to gain insight into the alignment and the orientation of the product molecules. Calculations show that the average rotational alignment factor on the ZH PES is almost invariant with collision energies. The distributions of P(θr) and P(φr) derived from the title reaction indicate that the product polarization is strong. Validity of the QCT calculation has been examined and proven in the comparison with the quantum-wave-packet calculation results. Comparisons with available quasi-classical trajectory results are made and discussed.

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