MS-SCF-Xα calculation of the rotational barriers in ethane-like molecules |
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| Authors: | Giancarlo De Alti Piero Decleva Adriana Lisini |
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| Institution: | Istituto di Chimica, Università di Trieste, Trieste 34127 Italy |
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| Abstract: | MS-Xα calculations are performed for the rotational barriers of C2H6, Si2H6, Ge2H6, C2F6, in the rigid rotor approximation with different sets of sphere radii. While the results show a large dependence on the radii employed, good results can be obtained with a particular choice based on previously proposed criteria. |
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