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- W2100078868 abstract "Abstract The background and qualitative features of M-M bonds of orders 3 to 4 are reviewed . Attention is then given to the quantitative calculation of the electronic structures of such bonds and the correlation of the theoretical results with experimental observations, especially spectroscopic ones. The results of SCF-Xa-SW calculations for the [Re 2 Cl 8 ] 2− ion, including relativistic corrections, are presented. The relativistic effects shift the energies of filled and virtual molecular orbitals with substantial Re atomic contributions by several thousand wavenumbers. Hence, such corrections are essential in assigning the observed spectra. The earlier assignment of the [Re 2 Cl 8 ] 2− spectrum is revised in several ways on the basis of the new calculations. Finally, the spectrum of the Mo 2 [(CH 2 ) 2 P(CH 3 ) 2 ] 4 molecule at 5°K is reported and the abundant vibrational structure in the δ→δ * ( 1 A 2u ← 1 A 1g ) transition discussed. The analysis shows that we are dealing here with a beautiful example of mixing of conventional vibronic (Herzberg-Teller) excitation and tne anomalous involvement of a totally symmetric vibration in vibronic coupling due to the intrinsic weakness of the dipole-allowed intensity, a phenomanon observed earlier by Martin, Newman, and Fanwick in Mo 2 (O 2 CCH 3 ) 4 ." @default.
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- W2100078868 date "1980-01-01" @default.
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- W2100078868 title "Spectroscopic and quantum theoretical studies of species with metal-to-metal bonus" @default.
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- W2100078868 doi "https://doi.org/10.1016/0022-2860(80)85067-8" @default.
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