Scattering wave method

Tossell J. A., Vaughan D. J. and Johnson K. H. (1973). X-ray photoelectron, x-ray emission and UV spectra of Si02 calculated by the SCF-Aa. scattered wave method. Chem. Phys. Lett, 20 329-334. 

The SCF-Xa Scattered-wave Method.—An alternative to the LCAO-MO method for molecules is the Xa scattered wave or multiple-scattering Xa method, which was suggested less than 10 years ago114 and now has an extensive literative. The basic theory has been refined in several directions115 and there are several excellent reviews.116-180 The method is based on the scattered-wave method in solids181 and aims to solve the Fock equation,... 

The self-consistent statistical exchange (Xa) multiple scattered wave method, which is well described in Ref. (58), has also been used by Bair a and Robaux (59) to assign the peaks in the UP-spectrum of CO/Ni. 

Guenzburger, D., B. Maffeo, and M. O. DeSiquiera (1977). Electronic structure and related properties of ferrocyanide ion calculated by the SCF-Ya scattered wave method. J. Phys. Chem. Solids 38, 35-39. 

Table I summarizes the results of our calculations, along with previous work on two- and three-iron clusters. As we have noted before, the general tendency of the Xa scattered wave method is to overestimate J for example, the experimental estimate of J for the oxidized linear three-iron cluster (18) is 300 cm, about 45% lower than the value we estimate. Estimates for J in oxidized two-iron clusters are smaller than our estimates by similar amounts (6). We expect the behavior to be about the same for the reduced species, but that the qualitative trends should be correct. We have discussed the results of the oxidized three-iron clusters in our previous paper (9), showing that the Xa calculations predict a ground state for the...

Application of the scattered-wave method in inner-shell physics... 

In cases where Koopmans approximation fails badly, the direct way of calculating ionization energies, the method of Green s functions, has been applied successfully, although we are not aware of its use in case of organometallic compounds. Applications of a simplified Green s function approach to transition metal complexes, however, have been reported The scattered-wave method , on the contrary, has wide applications in describing metal-metal bonds and the nature of multicentre interactions within metal-lacycles. ... 

The pressing need for a detailed description of the semiconductor-electrolyte interface is becoming increasingly apparent Gerischer has given an excellent and timely general account of photoassisted interfacial electron transfer, in which particular attention is paid to the role of surface states at the semiconductor-electrolyte interface. Kowalski et al have used the SCF-A -scattered wave method to calculate the position and character of surface states at various characteristic interfaces, and then used these results to develop a model of photoelectrolysis at Ti02 surfaces. 

The ease with which the geometry of the metal-carbene complexes can adjust to accommodate the incoming olefin may be an important factor in determining the rate and stereoselectivity in a given metathesis reaction (Lee, J.B. 1981). Extended Hiickel MO calculations on Ti(=CH2)L2, where L = H, Cl, Cp, have shown that the completely planar molecule is easily distorted into a flattish pyramid with Ti at the apex, ready to receive the incoming donor olefin (Gregory 1985). Similarly, calculations employing the self-consistent-field-Xa-scattered-wave method on Mo(=CH2)(=NH)(OMe)2 show that the reaction with ethene at the COO faee to... 

Fig. 24. Contours of the (a) 5ai, and (b) lia molecular orbitals calculated by SCF-Xa scattered wave methods. The amplitude of the wave functions increase by a factor of three and five [for (a) and (b) respectively] with each incremental increase in the value of the contour label (507). 

Faucher, J.-R, Labarre, J.-F., and Shaw, R. A., Bonding in cyclophosphazenes. Quantum and experimental support for Dewar s island model, Z. Naturforsch., 31b, 677 (1976). Mitchell, K. A. R., Noodleman, L., and Paddock, N. L., Xa scattered wave calculations of the ionization energies of N3P3F6 and N4P4F8, Chem. Phys. Lett., 47, 265 (1977). Noodleman, L., Westwood, N. P. C., and Mitchell, K. A. R., Ionization energies and electronic structure of the cyclic phosphazene as determined by UV photoelectron spectroscopy and Xa scattered wave methods. Chem. Phys. Lett., 58, 252 (1978). 

YN Kucherenko, LM Sheludchenko, VZ Khiinovsky, VV Nemoshkalenko. Study of the electron states in nonstoichiometric titanium nitrides by the Xa-scattered-wave method. J Phys Chem Sohds 45 319, 1984. 

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