Journal of Structural Chemistry

Filatov, M.; Gritsenko, O.; Zhidomirov, G.

doi: 10.1007/BF00743988pmid: N/A

Mebel', A.; Klimenko, N.; Charkin, O.

doi: 10.1007/BF00743989pmid: N/A

Klimenko, N.; Mebel', A.; Charkin, O.

doi: 10.1007/BF00743990pmid: N/A

Iomin, L.; Buznik, V.

doi: 10.1007/BF00743991pmid: N/A

Semenov, S.; Yakovlev, I.; Finogenov, Yu.; Ivin, B.

doi: 10.1007/BF00743992pmid: N/A

Burgina, E.; Yurchenko, É.; Konovalov, L.

doi: 10.1007/BF00743993pmid: N/A

Bikchantaev, I.

doi: 10.1007/BF00743994pmid: N/A

Nasluzov, V.; Kondratenko, A.; Neiman, K.; Mazalov, L.

doi: 10.1007/BF00743995pmid: N/A

The present study of cyano complexes leads to the following conclusions. 1. The x-ray and PE spectra are directly related to the results of quantum-chemical calculations: the IP and the partial charges or populations. Thus the complete set of theoretical x-ray and PE spectra apparently represents one of the most successful ways of obtaining a clear graphical representation of the results of quantum-chemical calculations. 2. The complete set of x-ray and PE spectra provide a good test for verifying quantum-chemical theory, for selecting a model of the electronic structure, and for refining the procedure for carrying out the calculations, in the present case of the Xα-SW method the method for selecting the radii of the atomic spheres. 3. With the optimum selection of the radii of the atomic spheres, the Xα-SW method describes with satisfactory accuracy those aspects of the electronic structure of coordination compounds that are reflected in the x-ray (except the XE Kβ5 spectra) and PE spectra of the valence orbitals.

Sheikhet, I.; Simkin, B.

doi: 10.1007/BF00743996pmid: N/A

Bovbysh, N.; Shalosh, T.; Posadov, I.

doi: 10.1007/BF00743997pmid: N/A