Extension of the multiconfiguration Hartree-Fock program for continuum functions

Technical Report · Sun Jan 01 04:00:00 EST 1984

OSTI ID:6496356

Fischer, C F; Saha, H P

The wave function of an outer electron coupled to a core, possibly with correlation included in the core, is similar to a multiconfiguration Hartree-Fock (MCHF) wavefunction, except that the radial function of the electron is a continuum function, and different numerical procedures are required for determining it. Only a single continuum function is allowed, and the orbitals defining the wave function of the core and bound channels are assumed to be fixed. The coefficients in the expansion of the wave function of the core are also fixed and are the result of a bound state calculation for the core. Under these assumptions, the equation for the radial wave function of the electron is solved iteratively. The asymptotic phase shift is evaluated. In order to test the accuracy of the procedure, calculations were performed for the scattering of electrons by neutral hydrogen. Some results of a photo-ionization calculation are compared, and for an electron transition in nitrogen. (LEW)

• Research Organization: Vanderbilt Univ., Nashville, TN (USA). Dept. of Computer Science
• DOE Contract Number: AS05-80ER10618
• OSTI ID: 6496356
• Report Number(s): DOE/ER/10618-12; ON: DE85002080
• Country of Publication: United States
• Language: English

Related Subjects

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Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
74 ATOMIC AND MOLECULAR PHYSICS
ATOM COLLISIONS
BOUND STATE
COLLISIONS
CORRELATIONS
ELECTRON COLLISIONS
ELECTRON CORRELATION
ELECTRON-ATOM COLLISIONS
ELEMENTS
FUNCTIONS
HARTREE-FOCK METHOD
HYDROGEN
NONMETALS
WAVE FUNCTIONS