A classical trajectory study of inelastic collisions between highly vibrationally excited KBr and Ar

1977 ◽  
Vol 66 (4) ◽  
pp. 1514-1522 ◽  
Author(s):  
M. Keith Matzen ◽  
G. A. Fisk
Keyword(s):  
Classical Trajectory ◽  
Inelastic Collisions ◽  
Vibrationally Excited

scholarly journals Temperature Dependence of Collisional Energy Transfer in Highly Excited Aromatics Studied by Classical Trajectory Calculations

2000 ◽  
Vol 214 (8) ◽  
Author(s):  
U. Grigoleit ◽  
T. Lenzer ◽  
K. Luther
Keyword(s):  
Temperature Dependence ◽  
Gas Phase ◽  
Large Scale ◽  
Classical Trajectory ◽  
Collisional Relaxation ◽  
Vibrationally Excited ◽  
Aromatic Molecules ◽  
Collisional Energy ◽  
Trajectory Calculations ◽  
Collisional Energy Transfer

The temperature dependence of the gas-phase collisional relaxation of highly vibrationally excited aromatic molecules has been studied using large scale classical trajectory calculations. The investigations have focused on azulene collisions with different colliders (He, Ar and N

Reactive and inelastic collisions of H atoms with vibrationally excited water molecules

1999 ◽  
Vol 110 (6) ◽  
pp. 2963-2970 ◽  
Author(s):  
G. Lendvay ◽  
K. S. Bradley ◽  
G. C. Schatz
Keyword(s):  
Inelastic Collisions ◽  
Water Molecules ◽  
Vibrationally Excited

State Preparation and Intramolecular Vibrational Energy Redistribution

1996 ◽  
Author(s):  
Tomas Baer ◽  
William L. Hase
Keyword(s):  
Vibrational Energy ◽  
Chemical Activation ◽  
Classical Trajectory ◽  
Unimolecular Reaction ◽  
Vibrationally Excited ◽  
Energy Redistribution ◽  
Rotational States ◽  
Intramolecular Vibrational Energy Redistribution ◽  
Singlet States ◽  
Reactant Molecule

The first step in a unimolecular reaction involves energizing the reactant molecule above its decomposition threshold. An accurate description of the ensuing unimolecular reaction requires an understanding of the state prepared by this energization process. In the first part of this chapter experimental procedures for energizing a reactant molecule are reviewed. This is followed by a description of the vibrational/rotational states prepared for both small and large molecules. For many experimental situations a superposition state is prepared, so that intramolecular vibrational energy redistribution (IVR) may occur (Parmenter, 1982). IVR is first discussed quantum mechanically from both time-dependent and time-independent perspectives. The chapter ends with a discussion of classical trajectory studies of IVR. A number of different experimental methods have been used to energize a unimolecular reactant. Energization can take place by transfer of energy in a bimolecular collision, as in . . . C2H6 + Ar → C2H6* + Ar . . . . . . (4.1) . . . Another method which involves molecular collisions is chemical activation. Here the excited unimolecular reactant is prepared by the potential energy released in a reactive collision such as . . . F + C2H4 → C2H4F* . . . . . . (4.2) . . . The excited C2H4F molecule can redissociate to the reactants F + C2H4 or form the new products H + C2H3F. Vibrationally excited molecules can also be prepared by absorption of electromagnetic radiation. A widely used method involves initial electronic excitation by absorption of one photon of visible or ultraviolet radiation. After this excitation, many molecules undergo rapid radiationless transitions (i.e., intersystem crossing or internal conversion) to the ground electronic state, which converts the energy of the absorbed photon into vibrational energy. Such an energization scheme is depicted in figure 4.1 for formaldehyde, where the complete excitation/decomposition mechanism is . . . H2CO(S0) + hν → H2CO(S1) → H2CO*(S0) → H2 + CO . . . . . . (4.3) . . . Here, S0 and S1 represent the ground and first excited singlet states.

A Classical Trajectory Calculation of Average Energy Transfer Parameters for the CH3OO+Ar System

1989 ◽  
Vol 42 (8) ◽  
pp. 1227 ◽  
Author(s):  
AR Whyte ◽  
RG Gilbert
Keyword(s):  
Internal Energy ◽  
Average Energy ◽  
Classical Trajectory ◽  
Rate Coefficients ◽  
Vibrationally Excited ◽  
Temperature Ranges ◽  
Molecular Potentials ◽  
Dissociation Threshold ◽  
Temperature And Pressure ◽  
Trajectory Simulations

A newly developed method is used to calculate the average energy transferred in collisions between a highly vibrationally excited methylperoxy radical and argon bath gas. The method involves modelling the process through classical trajectory simulations with accurate intra- and inter-molecular potentials. These calculations show that the root-mean-squared internal energy transferred per collision is c. 275 cm-1 for 300 ≤ T/K ≤ 600 (the CH302 internal energy being 104 cm-1, the dissociation threshold), while the same quantity for rotational energy is c. 290 cm-l. These results make it possible for rate data obtained by other workers for the reaction CH3O2+M ↔ CH3+02+M over limited pressure and temperature ranges to be used to predict reliably the appropriate rate coefficients at any temperature and pressure.

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