The method of superposition of correlated configurations has been used to evaluate the nonrelativistic energies of the 2 2S, 32S, 42S, 22p, 32p, 42p, 32D and 42D states of lithium. The results for 32p, 42p and 42D are the best in the literature. The size of the basis set never exceeds 400 due to a c
Hylleraas-type wavefunction for lithium hydride
โ Scribed by D.C. Clary; N.C. Handy
- Book ID
- 103017409
- Publisher
- Elsevier Science
- Year
- 1977
- Tongue
- English
- Weight
- 323 KB
- Volume
- 51
- Category
- Article
- ISSN
- 0009-2614
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๐ SIMILAR VOLUMES
The wavefunct~ons of BH have been obtained using a generalization of the vaience bond znd Nartree-Fock methods know-n as the Spin-Coupling Optimized GI (SOGI) method. The shapes of the bonding and especially the nonbonding orbitals are discussed as are severai properties of the moIecule.
## Abstract The ^2^__S__ ground state of lithium isoโelectronic sequence is calculated by the use of Hylleraasโtype wave functions. A 92 term oneโspin wave function was used for lithium atom calculations. The energy obtained was โ7.478031 a.u. as compared with the previous best value of โ7.478025 a