CRITICAL REVIEW OF METHODS FOR REGRESSION RATE MEASUREMENTS OF CONDENSED PHASE SYSTEMS

1994 ◽  
Vol 3 (1-6) ◽  
pp. 600-623 ◽  
Author(s):  
Vladimir E. Zarko ◽  
Kenneth K. Kuo
Keyword(s):  
Condensed Phase ◽  
Critical Review ◽  
Regression Rate ◽  
Phase Systems

Fast and Accurate Quantum Chemical Modeling of Infrared Spectra of Condensed-Phase Systems

2020 ◽  
Vol 124 (30) ◽  
pp. 6664-6670 ◽  
Author(s):  
Sergey A. Katsyuba ◽  
Sebastian Spicher ◽  
Tatiana P. Gerasimova ◽  
Stefan Grimme
Keyword(s):  
Infrared Spectra ◽  
Condensed Phase ◽  
Quantum Chemical ◽  
Quantum Chemical Modeling ◽  
Chemical Modeling ◽  
Phase Systems

FEL investigations of energy transfer in condensed phase systems

1993 ◽  
Author(s):  
Don O. Henderson ◽  
Richard Mu ◽  
Enrique Silberman ◽  
J. B. Johnson ◽  
Glenn S. Edwards
Keyword(s):  
Energy Transfer ◽  
Condensed Phase ◽  
Phase Systems

An evaluation of mathematical functions to fit infrared band envelopes

1967 ◽  
Vol 45 (20) ◽  
pp. 2347-2352 ◽  
Author(s):  
J. Pitha ◽  
R. Norman Jones
Keyword(s):  
Infrared Absorption ◽  
Condensed Phase ◽  
Gauss Sum ◽  
Infrared Band ◽  
Absorption Bands ◽  
Mathematical Functions ◽  
Analytical Functions ◽  
Fitting Procedures ◽  
Phase Systems ◽  
Infrared Absorption Bands

Simulated infrared absorption bands of condensed phase systems have been fitted with simple analytical functions by least-squares procedures. The bands were of Cauchy (Lorentz) contour and were modified to conform with the finite spectral slit distortion of the spectrophotometer. Cauchy, Cauchy–Gauss product, and Cauchy–Gauss sum functions were used in the fitting procedures using transmittance ordinates. The fits achieved were compared and the dependence of the optimized indices on the band distortion and data range were analyzed. Some preference for the Cauchy–Gauss sum function is indicated.

scholarly journals Connecting Gas-Phase Computational Chemistry to Condensed Phase Kinetic Modeling: The State-of-the-Art

Polymers ◽  
2021 ◽  
Vol 13 (18) ◽  
pp. 3027
Author(s):  
Mariya Edeleva ◽  
Paul H.M. Van Steenberge ◽  
Maarten K. Sabbe ◽  
Dagmar R. D’hooge
Keyword(s):  
Computational Chemistry ◽  
Gas Phase ◽  
Kinetic Modeling ◽  
Condensed Phase ◽  
Controlled Radical Polymerization ◽  
Rate Coefficients ◽  
Present Contribution ◽  
Competitive Reactions ◽  
Concentration Changes ◽  
Phase Systems

In recent decades, quantum chemical calculations (QCC) have increased in accuracy, not only providing the ranking of chemical reactivities and energy barriers (e.g., for optimal selectivities) but also delivering more reliable equilibrium and (intrinsic/chemical) rate coefficients. This increased reliability of kinetic parameters is relevant to support the predictive character of kinetic modeling studies that are addressing actual concentration changes during chemical processes, taking into account competitive reactions and mixing heterogeneities. In the present contribution, guidelines are formulated on how to bridge the fields of computational chemistry and chemical kinetics. It is explained how condensed phase systems can be described based on conventional gas phase computational chemistry calculations. Case studies are included on polymerization kinetics, considering free and controlled radical polymerization, ionic polymerization, and polymer degradation. It is also illustrated how QCC can be directly linked to material properties.

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