Double Proton Transfer using Dissociable Force Fields

Sven Lammers; Markus Meuwly

doi:10.1071/CH04164

RESEARCH ARTICLE

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Double Proton Transfer using Dissociable Force Fields

Sven Lammers ^A and Markus Meuwly ^A ^B

+ Author Affiliations

- Author Affiliations

^A Department of Chemistry, University of Basel, 4056 Basel, Switzerland.

^B Corresponding author. Email: m.meuwly@unibas.ch

Australian Journal of Chemistry 57(12) 1223-1228 https://doi.org/10.1071/CH04164
Submitted: 14 July 2004 Accepted: 21 September 2004 Published: 8 December 2004

Abstract

The construction, implementation, and use of dissociable classical force fields are discussed. Starting from zeroth-order interaction potentials for O₂H₅⁺ and N₂H₇⁺ calculated with MP2/6–311++G**, energy scaling of the potential energy surfaces allows adjustment of quantities such as the barrier heights to describe a range of physical situations observed in realistic systems. As an example, ‘potential morphing’ is used to investigate the dynamics of double proton transfer in 2-pyridone · 2-hydroxypyridine for which previous estimates of the barrier to tautomerization are available. Scaling factors to give barrier heights for double proton transfer between 3.6 and 17.6 kcal mol⁻¹ are chosen to demonstrate the utility of the method to describe a range of different barrier heights and shapes. Considerable savings in computing time can be achieved compared to alternative methods such as mixed quantum/classical methods.

Acknowledgments

The authors are supported by the Schweizerischer Nationalfonds. M.M. acknowledges financial support from the Schweizerischer Nationalfonds through a Förderungs-professur.

References

Double Proton Transfer using Dissociable Force Fields

Abstract

Acknowledgments

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