Ab Initio Methods in Quantum Chemistry Part 1 (Advances in by Kenneth P. Lawley

By Kenneth P. Lawley

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Additional info for Ab Initio Methods in Quantum Chemistry Part 1 (Advances in Chemical Physics) (Vol 67)

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For systems containing only second-row atoms, recent investigations suggest that behavior opposite to that of the first-row atoms seems to be likely, namely that the hydrogen is bound to the more electronegativesystem, although not enough experienceis available to be sure about this fact. Previous theoretical studies have suggested that the isomerizationenergy in mixed HAB systems (those with constituent atoms from first and second rows) is surprisingly large for molecules containing eight, nine and ten valence electrons compared to their purely first-row counterparts, while in the bent isomer pairs containing more valence electrons the relative energies are more or less similar for both types.

6. The almost parallel behavior between B2Z: and the states 3Z: and 4Z; is quite obvious. The 'Z: (u,n40) is shown to mix with higher states of the same symmetry. In all systems there also exist states of sextet multiplicity which correlate with the lowest dissociation products and either possess minima at large bond lengths as seen in P: or are in the main repulsive. In ten-electron systems both x and D MOs are fully occupied and therefore all systemspossess a 'X+ ground state. Examples are CO, N,, CS, SiO, SiS and P, and most of these have been studied experimentally in considerable detail.

PEYERIMHOFF + + lowed by SH + 0, -t HSO* O2(Ref. 88) or H2S 0 -t HSO + H (Ref. 87) and hence the HS bond is already formed. s8390calculation^^^-^^ find HOS to be more stable by 7 kcal mol- in a rather careful studys6 employing a number of different A 0 basis sets. In spite of various efforts, HOS has not so far been seen, suggesting that the unimolecular transfer HSO-SOH is not likely. 0 l ~ l ~ l ' l I 9 39 EXCITED-STATE POTENTIALS ', barrier to interconversion (Fig. 8) is calculated to be roughly 200 kJ molcomparable with the SO(%-) + H dissociation limit, and hence the only chance to obtain HOS seems to be from a reaction in which the OH bond is already formed.

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