By Kenneth P. Lawley
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Extra resources for Ab Initio Methods in Quantum Chemistry Part 1 (Advances in Chemical Physics) (Vol 67)
I f 01 87 3 38 P. J. BRUNA AND S. D. 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.
N, and nu (or the equivalent in heteronuclear diatomics) are bonding, nuand ng antibonding, while Rydberg species must normally be characterized as non-bonding because of their diffuse or largeorbit character. According to the Mulliken-Walsh m ~ d e l , ~ occupation ~-’~ of a bonding (antibonding) MO causes a decrease (increase)in equilibrium bond lengths, and on the basis of this rule the bond lengths of all excited states EXCITED-STATE POTENTIALS first row 25 higher row Fig. 2. Schematic ordering of orbitals according to their stability in first- and second-row diatomics.
A a + a* excitation relative to the low 311state leads to the 'll state with a large equilibrium distance (and low vibrational frequency)which lies below the first dissociation limit already in the first-row diatomics and is even found among the lowest excited states in the silicon-containing species in Table XI. The lowest TI,-type state in Si, and Sip+ also results from this n 2 m * configuration. The high-multiplicity states are more likely to be predicted reliably by computations, since their direct observation is normally not possible.
Ab Initio Methods in Quantum Chemistry Part 1 (Advances in Chemical Physics) (Vol 67) by Kenneth P. Lawley