Quantum proton transfer with spatially dependent friction

Phenol-amine in methyl chloride

Dimitri Antoniou, Steven D Schwartz

Research output: Contribution to journalArticle

37 Citations (Scopus)

Abstract

In a recent paper [D. Antoniou and S. D. Schwartz, J. Chem. Phys. 110, 465 (1999)] we calculated the reaction rate for a proton transfer reaction in liquid methyl chloride. In that work, we used a spectral density obtained from a molecular dynamics simulation as input to a quantum Zwanzig Hamiltonian which we solved using our exponential resummation method. In the present paper we perform a similar calculation, allowing for a position dependent friction using the method of G. Haynes, G. Voth, and E. Pollak [J. Chem. Phys. 101, 7811 (1994)]. Compared with the results of our previous work, we found that including spatial dependence to the friction led to enhancement of the reaction rate and to reduction of the H/D kinetic isotone effect.

Original languageEnglish (US)
Pages (from-to)7359-7364
Number of pages6
JournalThe Journal of Chemical Physics
Volume110
Issue number15
StatePublished - Apr 15 1999
Externally publishedYes

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Methyl Chloride
methyl chloride
Proton transfer
Phenol
phenols
Reaction rates
Amines
amines
reaction kinetics
friction
Friction
Hamiltonians
protons
Spectral density
Molecular dynamics
molecular dynamics
Kinetics
augmentation
Computer simulation
kinetics

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Quantum proton transfer with spatially dependent friction : Phenol-amine in methyl chloride. / Antoniou, Dimitri; Schwartz, Steven D.

In: The Journal of Chemical Physics, Vol. 110, No. 15, 15.04.1999, p. 7359-7364.

Research output: Contribution to journalArticle

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