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Simulation of the Double Proton Transfer Dynamics in the Benzoic Acid Dimer

✍ Scribed by A. V. Stepanov; M. P. Tsvirko

Book ID
111588569
Publisher
Springer US
Year
2004
Tongue
English
Weight
102 KB
Volume
71
Category
Article
ISSN
0021-9037

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The double hydrogen transfer in benzoic acid dimers ('the system') embedded in a crystal ('the bath') is studied with time-dependent density matrix theory. The Liouville-von Neumann equation is solved for a two-dimensional model, using a state representation for the operators, and a polynomial expan

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A single crystal pulsed neutron diffraction study of benzoic acid has been carried out at four temperatures, 20, 50, 100 and 175 K. This has allowed accurate site occupancies to be obtained for the hydrogen atom disorder in the hydrogen bonded carboxylic acid dimer motif. The temperature dependence