Use of contracted basis functions in algebraic variational scattering calculations
- 1 July 1974
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 61 (1) , 30-36
- https://doi.org/10.1063/1.1681637
Abstract
Schemes for the use of contracted basis functions in algebraic variational electron scattering calculations are presented. These schemes are tested by computing partial cross sections for the scattering of electrons by atomic hydrogen for several contracted and uncontracted basis sets. The results indicate that the use of contracted functions is an effective means of circumventing lengthy algebraic computations without much loss of accuracy. One contraction scheme provides a method intermediate in accuracy and volume of computations required between the distorted wave method and the close coupling method. Another provides a method intermediate in accuracy and volume of computations required between an M‐channel close coupling calculation and an (M + M′)‐channel close coupling calculation where M′ is the number of channels in which the number of contracted functions is insufficient for convergence.Keywords
This publication has 22 references indexed in Scilit:
- Unified theory of nuclear reactionsPublished by Elsevier ,2004
- Scattering of electrons by hydrogen atoms at intermediate energiesPhysical Review A, 1974
- Quantum mechanical close coupling approach to molecular collisions. jz -conserving coupled states approximationThe Journal of Chemical Physics, 1974
- General contraction of Gaussian atomic orbitals: Core, valence, polarization, and diffuse basis sets; Molecular integral evaluationThe Journal of Chemical Physics, 1973
- Electron-Excitation Cross Sections of Sodium by the Method of Close CouplingPhysical Review A, 1973
- Application of the Quasiminimum Principle to Calculations on Electron Scattering by Atomic HydrogenPhysical Review A, 1972
- Electron scattering by atomic hydrogen using a pseudo-state expansion I. Elastic scatteringJournal of Physics B: Atomic and Molecular Physics, 1969
- A unified theory of nuclear reactions. IIAnnals of Physics, 1962
- The application of variational methods to atomic scattering problems II. Impact excitation of the 2s level of atomic hydrogen-distorted wave treatmentProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1952
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951