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The Newns-Anderson model is ubiquitous in studies of the molecular transportin the presence of solvent (outer) reorganization. The present workdemonstrates that intramolecular reorganization can also be significant for thetransport through molecules with floppy degrees of freedom, for which theNewns-Anderson model can be extended. The expressions of the model parametersdeduced from electronic structure calculations for (4, 4')-bipyridine (44BPY)quantitatively differ from those characteristic for outer reorganization due tostrong intramolecular anharmonicities. These expressions can be utilized asinput in transport calculations for 44BPY-based molecular junctions ofexperimental interest [Science 301 (2003) 203, J. Am. Chem. Soc. 130 (2008)16045, Nano Lett. 12 (2012) 354].

Extending the Newns-Anderson model to allow nanotransport studies through molecules with floppy degrees of freedom