Anharmonic force fields of perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. An extreme case of inner polarization

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dc.creatorBoese, A. Daniel
dc.creatorMartin, Jan M. L.
dc.date2005-08-11
dc.date.accessioned2026-07-07T06:27:31Z
dc.date.available2026-07-07T06:27:31Z
dc.descriptionDFT (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.
dc.descriptionJ. Mol. Struct., in press (special issue); Electronic Supporting Information at http://theochem.weizmann.ac.il/web/papers/Cl2O7.html
dc.identifierhttps://arxiv.org/abs/physics/0508075
dc.identifierhttp://arxiv.org/abs/physics/0508075
dc.identifierJournal of Molecular Structure 780-781, 310-316 (2006)
dc.identifierdoi:10.1016/j.molstruc.2005.07.009
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/97434
dc.subjectChemical Physics
dc.subjectComputational Physics
dc.titleAnharmonic force fields of perchloric acid, HClO$_4$, and perchloric anhydride, Cl$_2$O$_7$. An extreme case of inner polarization
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