A combined instantaneous normal mode and time correlation function description of the infrared vibrational spectrum of ambient water

1999 ◽  
Vol 111 (23) ◽  
pp. 10622-10632 ◽  
Author(s):  
Heather Ahlborn ◽  
Xingdong Ji ◽  
Brian Space ◽  
Preston B. Moore
Keyword(s):  
Correlation Function ◽  
Vibrational Spectrum ◽  
Normal Mode ◽  
Time Correlation ◽  
Time Correlation Function ◽  
Ambient Water ◽  
Instantaneous Normal Mode

Rate Constants, Reactive Flux

2018 ◽  
Author(s):  
Niels Engholm Henriksen ◽  
Flemming Yssing Hansen
Keyword(s):  
Correlation Function ◽  
Rate Constant ◽  
Cross Sections ◽  
Time Correlation ◽  
Time Correlation Function ◽  
Exact Expression ◽  
Reaction Cross ◽  
Dividing Surface ◽  
Definition Of ◽  
Reactive Flux

This chapter discusses a direct approach to the calculation of the rate constant k(T) that bypasses the detailed state-to-state reaction cross-sections. The method is based on the calculation of the reactive flux across a dividing surface on the potential energy surface. Versions based on classical as well as quantum mechanics are described. The classical version and its relation to Wigner’s variational theorem and recrossings of the dividing surface is discussed. Neglecting recrossings, an approximate result based on the calculation of the classical one-way flux from reactants to products is considered. Recrossings can subsequently be included via a transmission coefficient. An alternative exact expression is formulated based on a canonical average of the flux time-correlation function. It concludes with the quantum mechanical definition of the flux operator and the derivation of a relation between the rate constant and a flux correlation function.

Two-body dynamics in fluids as probed by interaction-induced light scattering

1981 ◽  
Vol 59 (10) ◽  
pp. 1504-1509 ◽  
Author(s):  
U. Balucani ◽  
R. Vallauri
Keyword(s):  
Correlation Function ◽  
Light Scattering ◽  
Time Correlation ◽  
Time Correlation Function ◽  
Simulation Experiments ◽  
Particle Pairs ◽  
Body Dynamics ◽  
Atomic Fluids ◽  
Relative Dynamics

The relative dynamics of particle pairs in fluids is investigated both theoretically and by simulation experiments. The physical implications of this analysis are important in all interaction-induced phenomena and illustrated in the case of the pair time correlation function relevant to collision-induced light scattering in atomic fluids.

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