Computation of charge distributions and comparison with experiment
Abstract
HONDO is a program which utilizes an efficient algorithm for the evaluation of twoelectron integrals. The method is based on properties of a set of a set of orthogonal polynomials, the zeros and weight factors of which yield Gaussian quadrature formulae exact for a wide class of integrals involving Gaussiantype basis functions. The algorithm is particularly suited to the computation of integrals involving high angular momentum basis functions. Extended basis set SCF wavefunctions obtained from HONDO were used primarily in a comparative study of theoretical and experimental charge densities. Methods were developed for calculating dynamic molecular densities from static wavefunctions. Experimentally determined rigidbody translational and librational thermal parameters are applied to the Fourier transformed density. The treatment applied to formamide and the azide ion.
 Publication:

Ph.D. Thesis
 Pub Date:
 1978
 Bibcode:
 1978PhDT........37R
 Keywords:

 Algorithms;
 Charge Distribution;
 Electron Distribution;
 Electron Density (Concentration);
 Fourier Transformation;
 Functional Analysis;
 Polynomials;
 Wave Functions;
 SolidState Physics