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- W2029271639 abstract "Ab initio pseudopotential SCF calculations were performed on tetrahedral X4 molecules using double-zeta basis sets with and without d functions. The inclusion of d orbitals shortens the bond lengths, stabilizes the X4 structures and intensifies the electron density inside the tetrahedron. The cubic X8 molecules, calculated without d AOs, are not predicted to be more stable than 2X4. Repulsions between parallel bonds in X8 may compensate the lack of ring strain." @default.
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- W2029271639 date "1981-06-01" @default.
- W2029271639 modified "2023-10-16" @default.
- W2029271639 title "AB initio study of the regular polyhedral molecules N4, P4, As4, N8, P8 and As8" @default.
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- W2029271639 doi "https://doi.org/10.1016/0009-2614(81)85076-2" @default.
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