ALBERT — All Library Books, journals and Electronic Records Telegrafenberg

Hits per page

hit 1 - 1 | 1 hit

Sorting

Electronic Resource

Electronic structure of Li− and F− calculated directly in momentum space (1993)

Windt, Laurent ; Defranceschi, Mireille ; Delhalle, Joseph

Springer

Theoretical chemistry accounts 86 (1993), S. 487-496

add to mindlist on the mindlist

Details

ISSN: 1432-2234

Keywords: Momentum space ; Atomic Hartree-Fock orbital ; Gaussian basis set ; Asymptotic properties of the wave function ; Li anions ; F anions

Source: Springer Online Journal Archives 1860-2000

Topics: Chemistry and Pharmacology

Notes: Summary A self-consistent field method is applied to compute directly in momentum space the electronic structures of the bound anions Li− and F− at the Hartree-Fock level. The convergence towards the Hartree-Fock limit, starting from STO-3G, 3–21G, 3–21+G and 6–311+G AO's, is stable and monotonous. Substantial improvement in the quality of the anion orbitals is noted already after one iteration. Particularly interesting is the efficiency with which the method modifies and improves the shape of the trial functions.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1007/BF01113947

Permalink

	Location	Call Number	Expected	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit