Towards accurate numerical tests of atomic structure theory
β Scribed by Carlos F. Bunge
- Book ID
- 103015343
- Publisher
- Elsevier Science
- Year
- 1976
- Tongue
- English
- Weight
- 421 KB
- Volume
- 42
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
β¦ Synopsis
Recent configuration interaction techniques may yield total nonrelativistic electronic energies E, of small atams to within a few parts per nxllion, tims opening the possibility of testing Er= Eexp -Em aphst 2 direct computation of the relativzstic and radiative wrrectionc B,. For the ground state of Be we obtzin Er = -0.001987 5 0.000 030 au whxh agrees well with Er = -0.001 986 obtained from literature data.
π SIMILAR VOLUMES
## Abstract A variational theory is proposed where the distance dependence of twoβcenter integrals is semianalytically given and the outerβshell orbitals are eigenfunctions of the oneβparticle SchrΓΆdinger equations. It is useful in the attempt of unifying the theory of atoms and atomic aggregates s
Berrondo and Goscinski have proposed a functional dependence of the exchange energy kernel on the electron density. Their approximate exchange energy kernel is compared with the exact exchange energy kernel obtained from Hartree-Fock wavefunctions for neon, argon, and zinc. The Berrondo-Goscinski fu