Measurement of Time Dependent Product Branching Ratios Indicates Two-State Reactivity in Metal Mediated Chemical Reactions

2022 ◽  
Author(s):  
Tucker Lewis ◽  
Evan Mastin ◽  
Zachry Theis ◽  
Michael Gutierrez ◽  
Darrin Bellert
Keyword(s):  
Chemical Reactions ◽  
Branching Ratios ◽  
Time Dependent ◽  
Product Branching ◽  
Dependent Product

For several decades, the influence of Two State Reactivity (TSR) has been implicated in a host of reactions, but has lacked a stand-alone, definitive experimental kinetic signature identifying its occurrence....

Convergence Properties of Quasiclassical Trajectory Calculations on Dynamics of Autoionization Event in He(23S)-D2 Penning Ionization

1997 ◽  
Vol 62 (2) ◽  
pp. 154-171 ◽  
Author(s):  
Jan Vojtík ◽  
Richard Kotal
Keyword(s):  
Branching Ratios ◽  
Classical Trajectory ◽  
Vibrational States ◽  
Penning Ionization ◽  
Trajectory Calculations ◽  
Quantum Mechanical Treatment ◽  
Total Ionization ◽  
Vibrational Levels ◽  
Degree Of Convergence ◽  
Product Branching

An analysis of the degree of convergence of theoretical pictures of the dynamics of the autoionization event He(23S)-D2(v" = 0) -> [He...D2+(v')] + e is presented for a number of batches of Monte Carlo calculations differing in the number of the trajectories run. The treatment of the dynamics consists in 2D classical trajectory calculations based on static characteristics which include a quantum mechanical treatment of the perturbed D2(v" = 0) and D2+(v') vibrational motion. The vibrational populations are dynamical averages over the local widths of the He(23S)-D2(v" = 0) state with respect to autoionization to D2+(...He) in its v'th vibrational level and the Penning electron energies are related to the local differences between the energies of the corresponding perturbed D2(v" = 0)(...He*) and D2+(v')(...He) vibrational states. Special attention is paid to the connection between the requirements on the degree of convergence of the classical trajectory picture of the event and the purpose of the calculations. Information is obtained regarding a scale of the trajectory calculations required for physically sensible applications of the model to an interpretation of different type of experiments on the system: total ionization cross section measurements, Penning ionization electron spectra, subsequent 3D classical trajectory calculations of branching ratios of the products of the postionization collision process, and interpretation of electron ion coincidence measurements of the product branching ratios for individual vibrational levels of the nascent Penning ion.

Measurement of product branching ratios of the cyanato + nitric oxide reaction

1992 ◽  
Vol 96 (2) ◽  
pp. 771-775 ◽  
Author(s):  
William F. Cooper ◽  
John F. Hershberger
Keyword(s):  
Nitric Oxide ◽  
Branching Ratios ◽  
Product Branching

Product Branching Ratios of the CD + NO Reaction

1994 ◽  
Vol 98 (34) ◽  
pp. 8406-8410 ◽  
Author(s):  
Randall K. Lambrecht ◽  
John F. Hershberger
Keyword(s):  
Branching Ratios ◽  
Product Branching

Theoretical Study of the Benzyl + O2Reaction:  Kinetics, Mechanism, and Product Branching Ratios

2007 ◽  
Vol 111 (50) ◽  
pp. 13200-13208 ◽  
Author(s):  
Yoshinori Murakami ◽  
Tatsuo Oguchi ◽  
Kohtaro Hashimoto ◽  
Yoshio Nosaka
Keyword(s):  
Theoretical Study ◽  
Branching Ratios ◽  
Product Branching

Phase Space Prediction of Product Branching Ratios: Canonical Competitive Nonstatistical Model

2009 ◽  
Vol 131 (43) ◽  
pp. 15754-15760 ◽  
Author(s):  
Jingjing Zheng ◽  
Ewa Papajak ◽  
Donald G. Truhlar
Keyword(s):  
Phase Space ◽  
Branching Ratios ◽  
Product Branching

Compressible Flow Simulations on a Massively Parallel Computer

1991 ◽  
Vol 02 (01) ◽  
pp. 430-436
Author(s):  
ELAINE S. ORAN ◽  
JAY P. BORIS
Keyword(s):  
Compressible Flow ◽  
Chemical Reactions ◽  
Large Scale ◽  
Model Development ◽  
Time Dependent ◽  
Parallel Computer ◽  
Massively Parallel ◽  
Parallel Solution ◽  
Flow Simulations ◽  
Connection Machine

This paper describes model development and computations of multidimensional, highly compressible, time-dependent reacting on a Connection Machine (CM). We briefly discuss computational timings compared to a Cray YMP speed, optimal use of the hardware and software available, treatment of boundary conditions, and parallel solution of terms representing chemical reactions. In addition, we show the practical use of the system for large-scale reacting and nonreacting flows.

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