Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory
نویسندگان
چکیده
منابع مشابه
Heats of formation of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. Probing the limits of W1 and W2 theory
The heats of formation of HClO4 and Cl2O7 have been determined to chemical accuracy for the first time by means of W1 and W2 theory. These molecules exhibit particularly severe degrees of inner polarization, and as such obtaining a basis-set limit SCF component to the total atomization energy becomes a challenge. (Adding high-exponent d functions to a standard spd basis set has an effect on the...
متن کاملAnharmonic force fields of perchloric acid, HClO4, and perchloric anhydride, Cl2O7. An extreme case of inner polarization
DFT (density functional theory) anharmonic force fields with basis sets near the KohnSham 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 particular...
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ژورنال
عنوان ژورنال: Journal of Molecular Structure: THEOCHEM
سال: 2006
ISSN: 0166-1280
DOI: 10.1016/j.theochem.2006.03.035