A MODIFICATION OF ONE CENTER SLATER ORBITALS FOR DIATOMIC MOLECULES AS APPLIED TO THE HYDROGEN MOLECULAR ION.
Final rept. Oct 66-Feb 69,
AIR FORCE ROCKET PROPULSION LAB EDWARDS AFB CALIF
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One-center variational wave functions have been applied in a form which utilizes distinct functional forms within a spherical core and exterior to the core. The radial dependence of the inner functions is expressed in terms of spherical Bessel functions which represent exact solutions for the zeroth order spherical approximation of the nuclear potential. The outer portions of the orbitals are represented by conventional Slater orbitals with exponents constrained to satisfy continuity requirements at the spherical core surface. These orbitals are referred to as semented orbitals. The convergence toward the exact energy values in the various approximations is found to be significantly more rapid than that obtained with Slater orbitals or Slater orbitals with non-integral principle quantum numbers as the number of orbitals in the wave function is initially increased. Excellent results are obtained for the spherical molecular puff problem. Comparisons of the results obtained for the higher order approximations as non-spherical terms are included with published energies obtained with other types of orbitals indicate that the superiority of segmented orbitals is maintained. Author
- Atomic and Molecular Physics and Spectroscopy
- Nuclear Physics and Elementary Particle Physics