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

By Kenneth P. Lawley

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89 eV if the difference is based on the estimated full CI value. The strong predissociation assumed in the B state, which did not allow experimental evaluation of the zero-point energy for this state, strong perturbations and the large number of unassigned lines in the absorption spectrum can be understood easily on the basis of the calculated potential curve and the interaction with a second ' C' state. The outer minimum of the lower 'Cf state can be correlated to what has been called the C state with a shallow minimum at large Si-H separations.

Formal addition of the second hydrogen also prefers the location for (T bonding or (T stabilizing and leads to the known linear structure of acetylene. In contrast in Si, the (T is already doubly occupied and hence it is the A MO that needs stabilization by hydrogen A 0 admixture and this is achieved by a bridged (although not planar according to ab initio work'oo~'o') structure. The intermediate compound CSi prefers the nn3 occupation in its ground state; the first hydrogen helps the carbon CJbond in the linear HCSi structure and the next is placed such that both (T and A are helped relative to the ( T A ~ configuration, which is achieved best by a H,CSi nuclear arrangement in which mixing with (T and A MOs is possible.

02 In other words the diversity in the C,, CSi and Si, ground-state electronic configurations is fully carried over to the corresponding H,AB system in which it causes differences in the geometrical structures. A major structural difference is less likely if the parent diatomic fully occupies the MOs in block B (Fig. 2) as is the case in H,CS, H,CO or (CH,),CS and related compounds. Differences appear in these cases in the excitation energies due to the different gaps between the R and n* energies and the different stabilities of the in-plane (n) and out-of-plane (n*)MOs.

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