Hydrides of Second and Higher Rows, AH

von Nlessen, J. Chem. Phys., 1972, 56, 4290. sos y. VOI1 Niessen, Tkeor. Chim. Acta, 1972, 27, 9. 

The (XeH)+ molecule has not been previously studied, and SCF calculations using a STO basis and including spin-orbit interactions semi-empirically have been reported by Kubach and Sidis.212 

In a significant paper, Bauschlicher and Schaefer213 have examined the flexibility of atomic orbitals in a molecular environment, and they have shown in calculations on diatomics involving second-row atoms (among these the 32 state of PH) that only the outermost orbitals are altered during molecular formation, and hence essentially fully contracted GTO can be used for the inner-shell orbitals. We will return to this point later. For PH the contraction procedure that was used recovered 89 % of the energy obtained with an uncontracted basis set. 

Finally, we mention briefly an interesting series of papers by Bader and coworkers,215 who have partitioned the charge distribution in a variety of hydrides in a particular way. Details and references to this series of papers are given in ref. 215. 

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