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Molecular conductance in relation to inverse transport theory and to chemical bond order



McCaskill and March (MM) have derived a resistivity theory in the form of a quotient, the numerator of which is a force–force correlation function. The denominator has the form 1 − b, where MM forge a link between the quantity b and bound states. Evidently, as b tends to unity, one approaches a metal-insulator transition, which has potential relevance for molecular conductance. In addition, Klein was involved in early work in this area, in which contact is established with chemical bond order. Practical examples of this are discussed in this article. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012