Anharmonic Infrared Spectroscopy through the Fourier Transform of Time Correlation Function Formalism in ONETEP

2015 ◽  
Vol 11 (7) ◽  
pp. 3321-3332 ◽  
Author(s):  
Valerio Vitale ◽  
Jacek Dziedzic ◽  
Simon M.-M. Dubois ◽  
Hans Fangohr ◽  
Chris-Kriton Skylaris
Keyword(s):  
Fourier Transform ◽  
Correlation Function ◽  
Infrared Spectroscopy ◽  
Time Correlation ◽  
Time Correlation Function ◽  
Function Formalism ◽  
The Fourier Transform

A time correlation function theory of two-dimensional infrared spectroscopy with applications to liquid water

2004 ◽  
Vol 121 (8) ◽  
pp. 3688-3701 ◽  
Author(s):  
Russell DeVane ◽  
Brian Space ◽  
Angela Perry ◽  
Christine Neipert ◽  
Christina Ridley ◽  
...  
Keyword(s):  
Correlation Function ◽  
Infrared Spectroscopy ◽  
Liquid Water ◽  
Function Theory ◽  
Time Correlation ◽  
Time Correlation Function ◽  
Two Dimensional ◽  
Two Dimensional Infrared Spectroscopy

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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