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Two-dimensional fully numerical MC SCF calculations on H2 and LiH: The dipole moment of LiH

✍ Scribed by Leif Laaksonen; Dage Sundholm; Pekka Pyykkö

Publisher: Elsevier Science
Year: 1984
Tongue: English
Weight: 215 KB
Volume: 105
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(84)85659-6

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✦ Synopsis

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)).

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