Fig. 4.3 Oscillator strength distribution from the K 4s state to the np states and ep continuum. Note that the vertical scale is logarathmic, not Unear as in Fig. 4.1. The oscillator strengths to the high np states are orders of magnitude smaller than in H. |

Fig. 4.2 (a) Radial matrix element of the K 4s—>n p transition with n a continous variable. The quantum defect of the 4s state is 2.23. The quantum defects of the np states are 1.71, so the np states fall at the locations shown by the arrows near where the matrix element crosses zero, (b) H 2s-n p radial matrix element as a function of n. Note that the maximum amplitudes of the matrix element occur at integer values of n. [Pg.42]

The states can only be observed if the argon ground state has excited configurations with an occupied d orbital. These states do not obey the weak-coupling approximation. The most prominent transition is to the 3s 3p )4s state at 34.20 eV. It is shown in fig. 11.7(a). The narrow peak at about p=0.25 a.u. is best described by the Hartree—Fock 4d orbital, which is diffuse in coordinate space. This peak could be [Pg.301]

Goddard has also computed GVB wavefunctions for CF, but details are not available.13 However, the GVB wavefunctions were compared with those of CH, and it was shown that additional repulsive interactions with the lone pairs on F should make the 2II state of CF much more strongly bound than the 4S state. (The calculated AE 2.8—2.9 eV.) [Pg.124]

An abbreviation for Ifigh-potential iron-sulfur protein, which is now regarded as a ferredoxin. In its role as a bacterial electron transfer component, this [4Fe-4S] cluster protein can undergo interconversion to the [4Fe-4S] and [4Fe-4S] states. [Pg.341]

As is seen, the most noticeable differences between the all-electron and pseudopotential eigenvalues are observed for the molecular orbitals containing the s-type AOs of Pd by symmetry. It appears to be related to the non-core character of the 4s states in the second transition series atoms therefore, one could take into account for the subvalence shells when constructing pseudopotential [17] or to use some extended basis in such cases. [Pg.145]

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