Ab initio interaction potential of the spin-polarized manganese dimer

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Abstract

Interaction potential of the manganese dimer in its lowest spin-polarized 11u+ state is investigated ab initio using the coupled cluster method including single, double and non-iterative triple excitations. Special care is taken of the core correlation and the basis set saturation, including extrapolation to the complete basis set limit. The calculations reveal weak dispersion bonding and the following potential parameters Re ≈ 3.69 Å, De ≈ 540 cm-1, D0 ≈ 520 cm-1, ωe ≈ 40 cm-1. Agreement with the experimental and other theoretical data is discussed.

Original languageEnglish
Pages (from-to)73-76
Number of pages4
JournalChemical Physics Letters
Volume459
Issue number1-6
DOIs
Publication statusPublished - 27 Jun 2008
Externally publishedYes

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