2005/08/11 by A. Daniel Boese, Jan M. L. Martin · 16 citations
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Anharmonicity #Chemistry #Computational chemistry #Condensed matter physics #Crystallography and molecular interactions #Inorganic chemistry #Perchloric acid #Physical chemistry #Polarization (electrochemistry) #Solid-state spectroscopy and crystallography #physics.chem-ph #physics.comp-ph
paper · pdf · doi:10.1016/j.molstruc.2005.07.009
published in Journal of Molecular Structure 780-781, 310-316 (Elsevier BV) · J. Mol. Struct., in press (special issue); Electronic Supporting Information at http://theochem.weizmann.ac.il/web/papers/Cl2O7.html
arxiv created 2005/08/11 · openalex publication_date 2005/08/27 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
DFT (density functional theory) anharmonic force fields with basis sets near the Kohn-Sham limit have been obtained for perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Calculated fundamental frequencies are in very good agreement with available experimental data. Some reassignments in the vibrational spectra of Cl2O7 are proposed based on our calculations. HClO4 and Cl2O7 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.