volume 55, issue 6, P1416-1426 1990
DOI: 10.1135/cccc19901416
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Abstract: Ti - (a1 + e + t2) vibronic coupling (i = 1,2) in tetrahedral systems is analysed. Using a non-linear regression analysis the potential (vibration and vibronic) constants in derived analytic formula of adiabatic potential surface are evaluated from numerical maps calculated by CNDO-UHF method for transition metals. The obtained results are in agreement with the correct understanding of the Jahn-Teller theorem: not the degeneracy of molecular orbitals, but the orbital degeneracy of electronic state is of decidi…

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