Direct Dynamics for Free Radical Kinetics in Solution:  Solvent Effect on the Rate Constant for the Reaction of Methanol with Atomic Hydrogen

1999 ◽  
Vol 103 (25) ◽  
pp. 4893-4909 ◽  
Author(s):  
Yao-Yuan Chuang ◽  
Mala L. Radhakrishnan ◽  
Patton L. Fast ◽  
Christopher J. Cramer ◽  
Donald G. Truhlar
Keyword(s):  
Free Radical ◽  
Solvent Effect ◽  
Rate Constant ◽  
Atomic Hydrogen ◽  
Direct Dynamics

scholarly journals Solvent Effect on the Free Radical Phenylation with Phenylazotriphenylmethane

1973 ◽  
Vol 46 (2) ◽  
pp. 546-550 ◽  
Author(s):  
Michio Kobayashi ◽  
Hiroshi Minato ◽  
Nobuko Watanabe
Keyword(s):  
Free Radical ◽  
Solvent Effect ◽  
Radical Phenylation

Curve-crossing collisions of excited lead atoms in flames

1981 ◽  
Vol 376 (1767) ◽  
pp. 545-564 ◽  
Keyword(s):  
Rate Constant ◽  
Atomic Hydrogen ◽  
Negative Temperature Coefficient ◽  
Negative Temperature ◽  
Model Systems ◽  
Attractive Potential ◽  
Hydrogen Atoms ◽  
Lennard Jones ◽  
Increasing Temperature ◽  
Curve Crossing

Lead atoms, present as a trace additive in a series of premixed H 2 –N 2 –O 2 flames, were excited to the 7 3 P o 1 state by 405.8 nm radiation from a nitrogen-pumped dye laser. Rate constants for spin-orbit relaxation to the 7 3 P o 0 state were obtained separately for collisions with atomic hydrogen and for collisions with the bulk flame gas, by measuring the relative intensities of fluorescence at 364.0 and 368.3 nm as a function of distance from the reaction zone in each flame. For hydrogen atoms the rate constant is typically 1 x 10 -9 cm 3 molecule -1 s -1 , decreasing with increasing temperature; for the bulk flame gas the rate constant is typically 1 x 10 -11 cm 3 molecule -1 s -1 , increasing with increasing temperature. Numerical calculations for model systems, with the use of Morse and Lennard-Jones potentials to describe the interaction of the colliding species, show that the negative temperature coefficient found for atomic hydrogen can be attributed to the crossing of attractive potential curves, corresponding to bound excited states of PbH.

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