The performance of the IMOMO and IMOHC integrated methods in predicting geometry, frequency and energy of reaction and activation in hydrogen abstraction reactions

Literature Information

Publication Date 2002-04-11
DOI 10.1039/B109961M
Impact Factor 3.676
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Abstract

This paper compares how accurately two integrated methods (IMOMO and IMOHC) predict geometry, harmonic vibrational frequency and energy and enthalpy (0 K) changes (reaction and activation). These integrated methods split the “complete” system into two parts or layers, and apply different levels of theory to each, which is especially interesting for the treatment of large molecules. We located reactant, product and saddle point stationary points for seven hydrogen abstraction reactions, our test set, considering electronic and steric effects. In general, the two integrated methods behave similarly, reproduce the values of a benchmark calculation, correct the deficiencies of the low-level method description, and represent a substantial saving in computational cost. Their success is related to the higher-level description of the “model” system or inner layer, with the effect of the lower-level description of the outer layer being smaller.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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