Triatom, Select and Rotlev - for the Calculation of the Ro-vibrational Levels of Triatomic Molecules
نویسندگان
چکیده
Title ofprogram: TRIATOM Method of solution A basis is constructed as a product of radial (either Morse Catalogue number: AALO oscillator-like or spherical oscillator) functions and associated Legendre polynomials for the bending coordinate, with rotaProgram obtainable from: CPC Program Library, Queen’s Unition matrices carrying the rotational motion. A secular matrix versity of Belfast, N. Ireland (see application form in this is constructed using Gaussian quadrature and diagonalised to issue) give the solutions. The method is variational allowing basis set parameters to be optimised. Input can either be direct or from Computer: CRAY-I; Installation: University of London CornSELECT [2]. TRIATOM gives the data necessary to drive puter Centre ROTLEV [3].
منابع مشابه
A Program Suite for the Calculation of Ro-vibrational Spectra of Triatomic Molecules
A program suite for the calculation of ro-vibrational eigenfunctions of triatomic molecules is presented. The suite enables first principles calculations — starting from a set of basis functions and electronic potential energy and dipole surfaces — of the energy levels, transition frequencies and synthetic stick spectra to be made. The suite is based around the main driver program TRIATOM. This...
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