Accession Number:

AD0658447

Title:

A NUMERICAL SINGLE-CENTER SELF-CONSISTENT FIELD FUNCTION FOR THE HYDROGEN MOLECULE,

Descriptive Note:

Corporate Author:

AEROSPACE CORP EL SEGUNDO CALIF LABS DIV

Personal Author(s):

Report Date:

1967-06-01

Pagination or Media Count:

43.0

Abstract:

A Hartree-Fock single determinant wave function is calculated for the normal state 1Sigmag of the hydrogen molecule. The one-electron molecular orbitals in this determinant are expanded up to fourth-order terms as a product of a series of spherical harmonics and radial wave functions about the molecular midpoint of the molecule. The potential field caused by the nuclei is expanded in spherical harmonics up to eighth-order terms, and the complete Hartree-Fock equations are set up and solved numerically for the three radial functions occurring in one-electron molecular orbitals. The numerical technique used to solve the three coupled second-order differential-integral equations differs from that usually used in atomic calculations. The total molecular energy obtained from this numerical approximation is -1.14100 a. u., which is a small improvement over the total analytic self-consistent energy of -1.13363 a. u. obtained by Kolos and Roothaan using nine-term orbitals. This calculation shows that the best Hartree-Fock Roothaan self-consistent field SCF molecular wave function must be very close indeed to the true Hartree-Fock SCF molecular wave function. Author

Subject Categories:

  • Atomic and Molecular Physics and Spectroscopy
  • Quantum Theory and Relativity

Distribution Statement:

APPROVED FOR PUBLIC RELEASE