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Vibronic constants for octahedral complexes with triple degenerate electron terms

M. Breza and P. Pelik√°n

Department of Inorganic Chemistry, Faculty of Chemical Technology, Slovak Technical University, CS-812 37 Bratislava

 

Abstract: Tiq — (a1q + eq) vibronic coupling (i= 1, 2) in octahedral systems is analyzed. The necessary potential constants of analytic formula (including both quadratic vibronic term and anharmonicity of normal vibrations) are evaluated from the numerical maps of the adiabatic potential surfaces by applying a linear regression analysis. Numerical values are obtained for 29 hexahalo complexes using the CNDO—UHF method. Some trends in characteristics of these Jahn—Teller active systems are found.

Full paper in Portable Document Format: 424a439.pdf

 

Chemical Papers 42 (4) 439–447 (1988)

Thursday, November 14, 2019

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