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Fully numerical Hartree-Fock calculations on NaF, MgO, BeS, and ArH+. On the dipole moment of ArH+

✍ Scribed by Pekka Pyykkö; Geerd H.F. Diercksen; Florian Müller-Plathe; Leif Laaksonen

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 383 KB
Volume: 141
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)85076-5

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✦ Synopsis

Hartree-Fock limit calculations are performed for the ground states of NaF, MgO and BeS, and for the molecular ion ArH+. The benchmark data obtained include total and orbital energies, multipole moments and other static electric properties. A recent experimental determination of the dipole moment of ArH+ is in considerable disagreement with previous theoretical studies. Our numerical dipole moment closely agrees with the previous, LCAO one at the SCF level.

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✍ Leif Laaksonen; Dage Sundholm; Pekka Pyykkö 📂 Article 📅 1984 🏛 Elsevier Science 🌐 English ⚖ 215 KB

A multiconfiiurattlon version of the twodimensional\_ fully numerical Hartree-rock method is presented and applied to H, and LiH. In mmbination with CAS SW LCAO results, a dipole moment of 2.310(4) au is obtained for L.W(V = 0, J = 1) (expt 2.3141(2)).