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Journal of Research (NIST JRES)

Accurate Ab Initio Calculation of Molecular Constants

Author(s)
Svetlana A. Kotochigova, I Tupitsyn
The valence bond method and advanced computational technique are used to perform all-electron ab initio calculations of the electronic structure of diatomic

Hyperfine Structure Constants for Diatomic Molecules

Author(s)
I Tupitsyn, Svetlana A. Kotochigova
The contact term A c of magnetic hyperfine parameters as a function of internuclear distance R was computed, using the all-electron Valence-Bond method, Hartzee
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