Interaction Polarization of the Hydrogen Bonded Complexes
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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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1959
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.32.433