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Calculation of accurate imaginary frequencies and tunnelling coefficients for hydrogen abstraction reactions using IRCmax

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Date

2003

Authors

Coote, Michelle
Collins, Michael
Radom, Leo

Journal Title

Journal ISSN

Volume Title

Publisher

Taylor & Francis Group

Abstract

The effect of level of theory on the imaginary frequency and corresponding tunnelling coefficients has been studied for a test set of hydrogen abstraction reactions: •CH2X + CH3Y → CH3X + •CH2Y for (X,Y) = (H,H), (H,CN), (H,F), (H,Li) and (F,Li). It

Description

Keywords

Keywords: Approximation theory; Calculations; Chemical reactions; Computational methods; Electron tunneling; Probability density function; Abstraction reactions; Frequencies coefficients; Tunneling coefficients; Hydrogen

Citation

URI

http://hdl.handle.net/1885/87660

Collections

ANU Research Publications

Source

Molecular Physics

Type

Journal article

Book Title

Entity type

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DOI

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