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