Akademik Veri Yönetim Sistemi
Turkish Physical Society 32nd International Physics Congress, Muğla, Türkiye, 6 - 09 Eylül 2016, sa.10, ss.39
Hydrogen bonding interactions between water molecules are of primary importance not
only for understanding the structure of water which is of vital importance for life but
also as being a very suitable model in order to reveal the fundamental essentials in
determining the appropriate theory level for the electronic structure calculations to be
performed for this purpose. Of course, one should consider many factors in modeling of
the hydrogen bonded systems, however, the electron correlation effect and the basis set
incompleteness and superposition effects are undoubtedly the most prominent ones. To
determine the roles of these three main factors in calculation of the structural parameters
for water and its most stable dimer and trimer forms, we systematically performed a
series of geometry optimization and Hessian calculations using the Hartree-Fock and
Density Functional Theory based methods and basis sets of different types and sizes.