Electronic structure,spectra, and thermodynamical functions of molybdenum pentachloride |
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| Authors: | I A Topol V M Kovba E L Osina |
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| Institution: | (1) USSR Research Institute of Metrological Service, Ezdakov per. 1, 117334 Moscow, USSR;(2) Department of Chemistry Moscow State University, 117234 Moscow, USSR;(3) Institute of High Temperature, Academy of Science of USSR, Korovinskoye Road, 127412 Moscow, USSR |
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| Abstract: | The SCF-X
 -SW method in non-relativistic and quasi-relativistic versions has been used to calculate the electronic structure, ionization potentials, energies and oscillator strengths of the optical transitions in MoCl5. The electronic absorption spectrum of the gaseous MoCl5 has been measured. The interpretation of the photoelectron and optical spectra of MoCl5 is given. Spinpolarization effects and relativistic corrections are discussed. The thermodynamical functions of MoCl5 (gas) are calculated. |
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| Keywords: | Molybdenum pentachloride Electronic structure SCF X
 -SW calculations" target="_blank">gif" alt="agr" align="BASELINE" BORDER="0">-SW calculations Electronic and vibrational spectra Thermodynamical functions |
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