| Abstract: | A quantitative reference for comparing molecules (and sites of molecules) likely to exchange electrons with a molecular or crystalline partner can be obtained by coupling such molecules to a model electron reservoir with a continuous energy spectrum. In this study the required procedure is defined and mathematically formulated, within the standard orbital scheme. The reservoir is modeled as an infinite linear chain of atoms with one atomic orbital whose coupling is larger than the largest half-bandwidth of the molecules to be compared, coupled by a suitable bond parameter to a specific site of the molecule. The resulting level broadening and local density of states (DOS) are determined using Dyson's equation to get a tractable expansion of the Green function of the molecule-reservoir system. An example of application and a brief discussion of the dependence of the results on the type of Hamiltonian utilized are given. © 1996 John Wiley & Sons, Inc. |
