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Semiempirical Rate Constants for Complex Chemical Kinetics: First‐Principles Assessment and Rational Refinement
Author(s) -
Maestri Matteo,
Reuter Karsten
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201006488
Subject(s) - dissociation (chemistry) , kinetics , set (abstract data type) , reaction rate constant , chemistry , dissociation constant , computer science , range (aeronautics) , thermodynamics , computational chemistry , materials science , physics , quantum mechanics , biochemistry , receptor , composite material , programming language
A calculated approach : A significant improvement in the accuracy of UBI‐QEP method has been achieved by using a modified parameterization procedure. The coverage dependence is now fully reproduced and the obtained activation barriers fall within 10 % for a range of reactions included in the data set (see example of OH dissociation on a Rh(111) surface; solid lines DFT reference, dashed lines UBI‐QEP, dotted lines modified UBI‐QEP, ML=monolayer).