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Density Functional Investigation of High-Spin XY (X = Cr, Mo, W and Y = C, N, O) Molecules

โœ Scribed by Stevens, F.; Carmichael, I.; Callens, F.; Waroquier, M.

Book ID
127267837
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
74 KB
Volume
110
Category
Article
ISSN
1089-5639

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Gadolinium high-spin diatomics with first-and second-row elements of groups 15แŽ17 as well as the gadolinium dimer were studied by fully relativistic density functional and scalar relativistic ab initio pseudopotential configuration interaction calculations. Bond lengths, binding energies, vibrationa