Extending the Newns-Anderson model to molecules with floppy degrees of freedom. Validation by electronic structure calculations

Details Extending the Newns-Anderson model to molecules with floppy degrees of freedom. Validation by electronic structure calculations Extending the Newns-Anderson model to molecules with floppy degrees of freedom. Validation by electronic structure calculations

2012-04-18

arxiv.org/abs/1204.4023v1

Physics

Chemical Physics

Scientific paper

In cases where reorganization is important, present theoretical studies of molecular transport have inherently to resort to models. The Newns-Anderson model is ubiquitous for this purpose but, to author's knowledge, attempts to validate/challenge this model by microscopic calculations are missing in the literature. In this work, results of electronic structure calculations are presented, which demonstrate that the conventional Newns-Anderson model fails to describe redox-active tunneling junctions of recent experimental interest. For the case considered, the ($4, 4^\prime$)-bipyridine molecule, the failure traces back to the floppy degree of freedom represented by the relative rotation of the two pyridine rings. Expressions that generalize the Newns-Anderson model are deduced, which include significant anharmonicities. These expressions can be straightforwardly utilized as input information in calculations of the partially coherent transport.

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