Interaction Polarization of the Hydrogen Bonded Complexes. II
نویسندگان
چکیده
منابع مشابه
Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes.
We have optimized the lowest energy structures and calculated interaction energies for the H(2)O-H(2)O, H(2)O-H(2)S, H(2)O-NH(3), and H(2)O-PH(3) dimers with the recently developed explicitly correlated CCSD(T)-F12 methods and the associated VXZ-F12 (where X = D,T,Q) basis sets. For a given cardinal number, we find that the results obtained with the CCSD(T)-F12 methods are much closer to the CC...
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We have measured the infrared spectra of ethanol·dimethylamine and methanol·dimethylamine complexes in the 299-374 K temperature range, and have determined the enthalpy of complex formation (ΔH) to be -31.1 ± 2 and -29.5 ± 2 kJ mol(-1), respectively. The corresponding values of the Gibbs free energy (ΔG) are determined from the experimental integrated absorbance and a calculated oscillator stre...
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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1961
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.34.304