Symmetry, orbitals, and spectra. Supplement for symmetry, orbitals, and spectra. Problems and answers (Orchin, Milton; Jaffe, H. H.)

Mixed Spectra and Rotational Symmetry

Spectra and Symmetry in Nuclear Pairing

A. B. Balantekin, J. H. de Jesus, and Y. Pehlivan Department of Physics, University of Wisconsin Madison, Wisconsin 53706 USA (Dated: February 20, 2007) We apply the algebraic Bethe ansatz technique to the nuclear pairing problem with orbit dependent coupling constants and degenerate single particle energy levels. We find the exact energies and eigenstates. We show that for a given shell, there...

Generation of molecular symmetry orbitals for the point and double groups

Symmetry-adapted molecular basis functions are widely applied for the electronic structure computations of molecules and clusters. These functions are obtained by exploiting the symmetry of the system and often help to simplify the computations considerably. In order to facilitate their use in algebraic and numerical computations, here we provide a set of MAPLE procedures which generates these ...

On the Use of Symmetry-Adapted Crystalline Orbitals in SCF-LCAO Periodic Calculations. I. The Construction of the Symmetrized Orbitals

A computational procedure for generating space-symmetry-adapted Ž . Bloch functions BF is presented. The case is discussed when BF are built from a basis of Ž w x. local functions atomic orbitals AOs . The method, which is completely general in the sense that it applies to any space group and AOs of any quantum number, is based on the diagonalization of Dirac characters. For its implementation,...

H–C NMR spectra

Background: Interest in the detailed lignin and polysaccharide composition of plant cell walls has surged within the past decade partly as a result of biotechnology research aimed at converting biomass to biofuels. High-resolution, solution-state 2D H–C HSQC NMR spectroscopy has proven to be an effective tool for rapid and reproducible fingerprinting of the numerous polysaccharides and lignin c...