Prolate-spheroidal orbitals for homonuclear and heteronuclear diatomic molecules. III. Shielding effects for the many-electron problem

Journal Article · Mon Dec 01 04:00:00 EST 1975 · Phys. Rev., A, v. 12, no. 6, pp. 2298-2311

DOI:https://doi.org/10.1103/PhysRevA.12.2298· OSTI ID:4006355

Aubert, M; Bessis, N; Bessis, G

The determination of shielded diatomic orbitals (SDO's) which are eigenfunctions in prolate-spheroidal coordinates, of the two-center problem with an effective (cylindrically symmetric) parametric potential, is extended to many- electron systems. The simultaneous iterative resolution of the separated equations is significantly improved by the consideration of a simple electrostatic model and of the connection with a Mathieu equation. Calculations are carried out for three- and four-electron diatomic systems, i.e., HeH, LiH$sup +$, He$sub 2$$sup +$, LiH, and He$sub 2$ in their ground states. From our results, the SDO's appear to be comparable to the self-consistent field orbitals. They should be also a good basis set for ''diabatic'' molecular states. Possibility of an extension, without supplementary difficulties, of the effective potential is investigated. (auth)

• Research Organization: Institut National des Sciences Appliquees de Lyon, Villeurbanne, France
• Sponsoring Organization: USDOE
• NSA Number: NSA-33-027237
• OSTI ID: 4006355
• Journal Information: Phys. Rev., A, v. 12, no. 6, pp. 2298-2311, Journal Name: Phys. Rev., A, v. 12, no. 6, pp. 2298-2311; ISSN PLRAA
• Country of Publication: United States
• Language: English

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