The Hartree-Fork limit for the ground state of the He atom is rediscussed on the basis of the generator-coordinate Hartree-Fock method and the Laplace transform. A numerical solution is implemented which leads to a value of 73 x 1O-'2 hartree below the commonly accepted limit.
Perturbation calculations of the helium ground state energy
β Scribed by M.E. Riley; A. Dalgarno
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 368 KB
- Volume
- 9
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
A comparison is presented for the ground state of the helium atom of high order Rayleigh-Schri)dinger perturbation theories based upon a hydrogenic. a screened hydrogenic, a Hartree and a modified Hartree local zero-order hamiltonian. The hydrogenic zero-order schemes are superior tc the Hartree zeroorder scheme but inferior to the modified Hartree scheme. which yields a substantial improvement in the .rate of convergence.
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The generalized Heitler-London theory has been implemented for a calculation of the ground state (X 'Cl ) potential of the Hz molecule at distances of R = 1.4 and 8.0 au. With the exact exchange energy and newly calculated accurate overlap integrals, convergence is achieved to better than 1% by expa
Lower-bound estimates for the ground-state energy of the helium atom are determined using nonlinear programming techniques. Optimized lower bounds are determined for single-particle, radially correlated, and general correlated wave functions. The local nature of the method employed makes it a very s