scholarly journals Publisher's Note: “Coriolis coupling as a source of non-RRKM effects in ozone molecule: Lifetime statistics of vibrationally excited ozone molecules” [J. Chem. Phys. 132, 224305 (2010)]

2012 ◽  
Vol 137 (15) ◽  
pp. 159902
Author(s):  
M. Kryvohuz ◽  
R. A. Marcus
Keyword(s):  
Chem Phys ◽  
Ozone Molecule ◽  
Coriolis Coupling ◽  
Vibrationally Excited

RESONANCES IN H+HLi SCATTERING FOR NONZERO TOTAL ANGULAR MOMENTUM (J > 0): A TIME-DEPENDENT WAVE PACKET APPROACH

2006 ◽  
Vol 05 (04) ◽  
pp. 871-885 ◽  
Author(s):  
R. PADMANABAN ◽  
S. MAHAPATRA
Keyword(s):  
Angular Momentum ◽  
Wave Packet ◽  
Total Angular Momentum ◽  
Energy Surface ◽  
Chem Phys ◽  
Time Dependent ◽  
Coriolis Coupling ◽  
Initial State ◽  
Sudden Approximation ◽  
Franck Condon

The resonances in H + HLi scattering for nonzero total angular momentum (J > 0) are examined here by a time-dependent wave packet approach employing an ab initio potential energy surface (PES) [Dunne LJ, Murrell JN, Jemmer P, Chem Phys Lett336: 1, 2001] of the system. The resonances are identified by calculating a set of pseudospectra corresponding to the Franck–Condon transition of a hypothetical initial state to the interaction region of the H + HLi PES. The resonances are characterized by calculating their eigenfunctions and linewidth lifetimes. The resonances for J ≠ 0 are discussed in relation to their counterpart for J = 0. The effect of Coriolis coupling on the resonances obtained from the centrifugal sudden approximation for J = 2 and for K = 0,1,2 is examined.

scholarly journals Kinetics and dynamics of near-resonant vibrational energy transfer in gas ensembles of atmospheric interest

2018 ◽  
Vol 376 (2115) ◽  
pp. 20170150 ◽  
Author(s):  
Anthony J. McCaffery
Keyword(s):  
Energy Transfer ◽  
Gas Phase ◽  
Quantum State ◽  
Vibrational Energy ◽  
Chem Phys ◽  
Theoretical Chemistry ◽  
Computational Method ◽  
Vibrationally Excited ◽  
Kinetics And Dynamics ◽  
Kinetics Of

This study of near-resonant, vibration–vibration (V–V) gas-phase energy transfer in diatomic molecules uses the theoretical/computational method, of Marsh & McCaffery (Marsh & McCaffery 2002 J. Chem. Phys. 117 , 503 ( doi:10.1063/1.1489998 )) The method uses the angular momentum (AM) theoretical formalism to compute quantum-state populations within the component molecules of large, non-equilibrium, gas mixtures as the component species proceed to equilibration. Computed quantum-state populations are displayed in a number of formats that reveal the detailed mechanism of the near-resonant V–V process. Further, the evolution of quantum-state populations, for each species present, may be followed as the number of collision cycles increases, displaying the kinetics of evolution for each quantum state of the ensemble's molecules. These features are illustrated for ensembles containing vibrationally excited N 2 in H 2 , O 2 and N 2 initially in their ground states. This article is part of the theme issue ‘Modern theoretical chemistry’.

Measurements of Vibrationally Excited Oxygen Produced in Recombining O-O2-Ar Mixtures

2021 ◽  
Author(s):  
Dirk C. van den Bekerom ◽  
Elijah Jans ◽  
Xin Yang ◽  
Anam C. Paul ◽  
Daniil Andrienko ◽  
...  
Keyword(s):  
Vibrationally Excited ◽  
Excited Oxygen
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