Ab initio SCF polarisabilities and electron-molecule adiabatic polarisation potentials. II. Li2

D. A. Dixon, R. A. Eades, Donald G Truhlar

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Abstract

For pt.I see ibid., vol.12, no.12, p.1913 (1979). Electric dipole polarisabilities and electron-molecule static and adiabatic polarisation potentials for Li2 are calculated using ab initio molecular orbital theory. Six different basis sets of contracted Gaussian basis functions, some including bond-centred functions, are employed Polarisabilities have been calculated at three internuclear distances. The dependence of the adiabatic polarisation potential on the distance to the electron and on molecular orientation is examined.

Original languageEnglish (US)
Article number021
Pages (from-to)2741-2753
Number of pages13
JournalJournal of Physics B: Atomic and Molecular Physics
Volume12
Issue number16
DOIs
StatePublished - Dec 1 1979

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