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Atomic orbitals calculations; Harmonic oscillators; Hydrogen neutral atoms; Lithium; Schrodinger equation; Wave functions; Quantum theory; quantum mechanics [A0365]; Solutions of wave equations: bound state in quantum theory [A0365G]; Specific calculations and results for atoms and molecules [A3120]
Abstract:
An L/sup 2/ method for calculating electronic Coulomb scattering wavefunctions and phaseshifts is presented which has been designed for being incorporated in quantum chemical program systems. It is based on simple matrix operations and a recursive solution of the Schrodinger equation by means of the Lanczos tridiagonalisation. In combination with a finite basis set of harmonic oscillator functions, calculations for non-spherical systems (molecules) are feasible. Results for the H and Li atoms are discussed. (21 References).
