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Extra info for Ab Initio Methods in Quantum Chemistry Part 1 (Advances in Chemical Physics) (Vol 67)
4eV in N,. 0. 0. 0Fig. 6. Calculated potential energy curves of P;. observes some mixing between o* and corresponding Rydberg species and furthermore mixing of the 7r4tm* and 7r3027r*states, as has been pointed out in various ab initio studies for the E'C' state. Since many features of the potential curves are known from spectroscopic studies for these systems, they will not be treated any further in this context. Diatomics with more than 10 electrons start to occupy the antibonding MOs and excited-state surfaces and differences between first- and higher-row systems can be analyzed in analogous fashion as in this section.
BRUNA AND S. D. PEYERIMHOFF expected, all transition energies are lower in the second-row than in the firstrow species. Recent large-scale MRD-CI calculations by Grein et ~ 1 . ' ~ ' employing natural orbitals have indicated that both H,CS (nn*) states are planar at equilibrium. lo6 In H,CO there is a mixing of this state within a Rydberg component so that it lies close to the ionization limit. In H,CS, on the other hand, it is definitely below the IP. "' A similar theoretical study on the related (CH,),CS compound107was also very helpful in assigning the lower-energy spectrumi0* of thioacetone.
2. The proximity and order of levels within block B favors c occupation in second- (and higher-) row diatomics relative to that of a, which is the one more preferred in the first-row systems. 3. The larger energy gap between blocks B and C in first-row diatomics puts a + a * and a + a * excitations at higher energies than in second- or higher-row analogs. 4. Because of the strong repulsive nature of the high-lying a*MO, at small internuclear separations there is often competition between occupying the 26 P.