氦原子基态能量的Roothaan-Hartree-Fock计算

Abstract

Abstract: The procedure for numerical solution of the Roothaan-Hartree-Fock equation for helium in its ground state with self-consistent field method is illustrated through expressing the wave function of single electron as a ＂double-zeta＂ function,which is the linear combination of only two Slater-type functions.The calculated result of the ground state energy is-2.862 568 Hartree.Due to the spherical symmetry of the ground state,the Coulomb operator can be computed by solving the Poisson＇s equation numerically,the overlap integrals and the nuclear-field orbital energies are evaluated analytically,the criterions of self-consistent are also discussed.

Key words: helium, ground state, Roothaan-Hartree-Fock equation, Coulomb operator

CLC Number:

O413.1

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Roothaan-Hartree-Fock calculation of helium ground state

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