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Aufsatz
New calculations of P(b) curves for 1s_\sigma excitation in low-Z (Z\le10) ion-atom scattering
(1986)
Ab initio fully relativistic SCF molecular calculations of energy eigenvalues as well as coupling-matrix elements are used to calculate the 1s_\sigma excitation differential cross section for Ne-Ne and Ne-O in ion-atom collisions. A relativistic perturbation treatment which allows a direct comparison with analogous non-relativistic calculations is also performed.
Aufsatz
Relativistic Dirac-Fock-Slater program to calculate potential-energy curves for diatomic molecules
(1986)
A LCAO-MO (linear combination of atomic orbitals - molecular orbitals) relativistic Dirac-Fock-Slater program is presented, which allows one to calculate accurate total energies for diatomic molecules.
Numerical atomic Dirac-Fock-Slater wave functions are used as basis functions. All integrations as well as the solution of the Poisson equation are done fully numerical, with a relative accuracy of 10{^-5} - 10{^-6}. The details of the method as well as first results are presented here.