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

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

A new approach to the theory of linear dichroism in partially ordered systems. Application to reaction centers and whole cells of photosynthetic bacteria

We have developed a new approach to the theory of linear dichroism in partially ordered systems. The description of the partially ordered ensemble uses a density of states function, D(θ, ϕ, Δ), which gives the probability that the direction of polarization for incident polarized light has spherical angles θ and ϕ in an axis system fixed with respect to the molecule; Δ = (Δₜ, Δ₂ ... Δₙ.) is a set of parameters that describes the partial ordering. We derive new formulas for linear dichroism using the density of states function and then apply these formulas to the analysis of linear dichroism in reaction centers and whole cells of photosynthetic bacteria. One advantage of our approach is that the order parameter, Δ, provides a more complete description of the distribution function than the traditional order parameters used by other authors. Knowledge of Δ gives a good physical description of the partial ordering and allows one to calculate accurate limits for the range of possible orientations of the transition moments.This is the publisher’s final pdf. The published article is copyrighted by The Biophysical Society and published by Cell Press/Elsevier