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Equilibrium structure of SiF4

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Breidung,  Jürgen
Organisch-chemisches Institut, Universität Zürich;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Organisch-chemisches Institut, Universität Zürich;
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Citation

Breidung, J., Demaison, J., Margulès, L., & Thiel, W. (1999). Equilibrium structure of SiF4. Chemical Physics Letters, 313(3-4), 713-717. doi:10.1016/S0009-2614(99)01148-3.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0024-2B0D-6
Abstract
The equilibrium Si–F bond length in SiF4 has been calculated ab initio at the MP2 and CCSD(T) levels using a polarized valence quadruple ζ basis set. The re structure has been also estimated using two different approximate methods to correct the ground state rotational constant B0 reported by Jörissen et al. [L. Jörissen, H. Prinz, W.A. Kreiner, Ch. Wenger, G. Pierre, G. Magerl, W. Schupita, Can. J. Phys. 67 (1989) 532]. The re(Si–F) values obtained from these different methods are in a narrow range 1.5516–1.5529 Å and the mean value is 1.5524±0.0008 Å.