Physics – Chemical Physics
Scientific paper
2005-08-11
Journal of Molecular Structure 780-781, 310-316 (2006)
Physics
Chemical Physics
J. Mol. Struct., in press (special issue); Electronic Supporting Information at http://theochem.weizmann.ac.il/web/papers/Cl2O
Scientific paper
10.1016/j.molstruc.2005.07.009
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit have been obtained for perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. Calculated fundamental frequencies are in very good agreement with available experimental data. Some reassignments in the vibrational spectra of Cl$_2$O$_7$ are proposed based on our calculations. HClO$_4$ and Cl$_2$O$_7$ are particularly severe examples of the `inner polarization' phenomenon. The polarization consistent basis sets pc-1 and pc-2 (as well as their augmented counterparts) should be supplemented with two (preferably three) and one (preferably two) high-exponent $d$ functions, respectively, on second-row atoms. Complete anharmonic force fields are available as electronic supporting information.
Boese Daniel A.
Martin Jan M. L.
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