Calculation of radial couplings between approximate wavefunctions in atomic collisions
- 1 April 1977
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 10 (5) , 861-868
- https://doi.org/10.1088/0022-3700/10/5/022
Abstract
A method is presented for the calculation of the radial coupling matrix elements which occur in the molecular approach to atomic collisions. The formalism is based on the earlier work of Bratos (1958) and provides a local method of evaluating analytically radial couplings between approximate wavefunctions when a Gaussian basis is used. The cases of CI and SCF molecular calculations are treated explicitly. Some examples of strong and weak radial couplings are chosen to show the efficiency of the procedure and an approximate formula is tested for the case of coupling between SCF orbitals.Keywords
This publication has 16 references indexed in Scilit:
- Roothaan-Hartree-Fock atomic wavefunctionsAtomic Data and Nuclear Data Tables, 1974
- Molecular orbital calculations for close atomic collisions: The N2systemJournal of Physics B: Atomic and Molecular Physics, 1973
- Ab Initio Calculation of Harmonic Force Constants. VII. Results from Some Two-Electron SCF WavefunctionsThe Journal of Chemical Physics, 1972
- Extension of the Electron-Promotion Model to Asymmetric Atomic CollisionsPhysical Review A, 1972
- The production of K shell vacancies in symmetric ion-atom collisionsJournal of Physics B: Atomic and Molecular Physics, 1972
- First and second derivatives of the eigenvalues of the hamiltonianMolecular Physics, 1972
- Approximate Atomic WavefunctionsThe Journal of Chemical Physics, 1971
- Ab Initio Calculation of Harmonic Force Constants. II. Application to Gaussian Wavefunctions for H2+The Journal of Chemical Physics, 1969
- Gaussian Expansions of Atomic OrbitalsJournal of the Physics Society Japan, 1966
- Interpretation of-Ar Collisions at 50 KeVPhysical Review Letters, 1965