✦ LIBER ✦

Ab initio study of the pair potentials and electric dipole moments of the ArHe and NeHe diatoms

✍ Scribed by Julian H.H. Clarke; Alan Hinchliffe

Book ID: 103896734
Publisher: Elsevier Science
Year: 1982
Weight: 422 KB
Volume: 22
Category: Article
ISSN: 0378-4487
DOI: 10.1016/0378-4487(82)80041-1

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✦ Synopsis

Large basis set Ab Initio calculations are reported for the _variation of energy and electric dipole moment with internuclear separation for the diatoms ArHe and NeHe. Electron correlation effects are treated explicitly by the self consistent electron pairs method, and are found to be large. The effect of basis set superposition is examined, and found to be significant. Calculated potential well depths De and equilibrium internuclear separation Re compare with the ~~ and Rm values found by fitting various experimental data. The electric dipole moment p, for the ArHe diatom at distances 3 Re is larger than that for the NeHe diatom, in accordance with the fact that the full collision induced absorption spectrum has been observed experimentally only for the latter. The variation of p, with R shows fine structure at Rc Re not previously reported.

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