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1977•The Journal of Chemical PhysicsRequires access

Force decomposition analysis along reaction coordinate

Bhairav D. Joshi, Keiji Morokuma

Open publisher page 33 citations

Abstract

An ab initio method for the calculation and analysis of force along the intrinsic reaction coordinate (IRC) is proposed. The force is expressed as a sum of chemically meaningful terms: electrostatic (ES), polarization (PL), exchange (EX), charge transfer (CT), their coupling term (MIX), and the intramolecular deformation force (def). The method has been applied to the model SN2 reaction: CH4+H−→H−+CH4, for which the IRC has become available. Emphasis is placed on the method and the type of results such an analysis yields.

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What this paper is about

An ab initio method for the calculation and analysis of force along the intrinsic reaction coordinate (IRC) is proposed. The force is expressed as a sum of chemically meaningful terms: electrostatic (ES), polarization (PL), exchange (EX), charge transfer (CT), their coupling term (MIX), and the intramolecular deformation force (def). The method has been applied to the model SN2 reaction: CH4+H−→H−+CH4, for which the IRC has become available. Emphasis is placed on the method and the type of results such an analysis yields.

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OpenAlex reports 33 citations for this work. Citation counts describe recorded attention and do not establish research quality.

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Available abstract

An ab initio method for the calculation and analysis of force along the intrinsic reaction coordinate (IRC) is proposed. The force is expressed as a sum of chemically meaningful terms: electrostatic (ES), polarization (PL), exchange (EX), charge transfer (CT), their coupling term (MIX), and the intramolecular deformation force (def). The method has been applied to the model SN2 reaction: CH4+H−→H−+CH4, for which the IRC has become available. Emphasis is placed on the method and the type of results such an analysis yields.

Key concepts: SN2 reaction, Reaction coordinate, Intramolecular force, Polarization (electrochemistry), Reaction, Computational chemistry, Ab initio, Chemistry

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