Calculation of the Green's function from high- and low-density series expansions for disordered transport

This is the publisher's version, also available electronically from http://journals.aps.org/pra/abstract/10.1103/PhysRevA.29.2963We investigate density expansions for the configurationally averaged Green's function for a random walk on a (site) disordered lattice. Two-point Padé summation techniques are used in conjunction with scaling arguments to examine behavior near the percolation density. Recent proposals for the structure of the percolation cluster are discussed in light of the results

Pseudospectral contracted configuration interaction from a generalized valence bond reference

A multireference configuration interaction method is presented based upon pseudospectral integration and a novel generalized valence bond referenced contraction procedure. The combination of these approaches is shown to allow for unprecedented multiconfiguration self‐consistent‐field calculations on large molecules

Ferredoxin circular dichroism at 3600 cm-1

A very broad circular dichroism band is observed in reduced spinach ferredoxin at 3600 cm-1. The maximum [Delta][var epsilon] is +1.1 M-1 [middle dot] cm-1. The rotational strength is if+1.0 [middle dot] 10-39 merg [middle dot] cm3 (+0.11 Debye-Bohr magneton); the minimum magnetic transition dipole moment is 0.14 Bohr magneton. These values are roughly consistent with expectations for a d --> d transition of tetrahedrally coordinated Fe2+.No CD is detected in the oxidized protein between 5000 and 2800 cm-1.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/22253/1/0000689.pd

A general theory of the spectroscopic properties of partially ordered ensembles. I. One vector problems

We have developed a method for determining the response of a static, partially ordered ensemble of molecules to various types of electromagnetic probes. In our formalism a physical model is constructued for the orientational distribution function, which is represented as a volume integral over a set of weighting functions. Procedures are given for obtaining geometrical and statistical parameters from analysis of the oriented line shapes and intensities. Explicit treatments of linear dichroism, circular dichroism, and magnetic resonance are developed as well as detailed mathematical techniques for calculation of the distribution function.Keywords: Spectroscopy, Molecules, Orientation, Magnetic resonance, Line widths, Distribution functions, DichroismKeywords: Spectroscopy, Molecules, Orientation, Magnetic resonance, Line widths, Distribution functions, Dichrois