Theoretical Study of CH4−CH4, CHF3−CH4, CH4−H2O, and CHF3−H2O Dimers
JBL Martins, JRS Politi, E Garcia… - The Journal of …, 2009 - ACS Publications
The Journal of Physical Chemistry A, 2009•ACS Publications
We have studied systems with typical hydrogen bonding and others with interaction
involving hydrogen. CH4− CH4, CH4− H2O, CHF3− CH4, and CHF3− H2O dimers were
studied using MPWB1K, PBE1PBE, MP2, and QCISD levels of theory with a large number of
basis functions. The Pople 6-31+ G (2d), 6-311++ G (2d, 2p), and 6-311++ G (3df, 3pd) as
well as Dunning augmented aug-cc-pVDZ and aug-cc-pVTZ basis sets were used. The
dimer geometries were fully optimized. An optimal basis set was determined for these …
involving hydrogen. CH4− CH4, CH4− H2O, CHF3− CH4, and CHF3− H2O dimers were
studied using MPWB1K, PBE1PBE, MP2, and QCISD levels of theory with a large number of
basis functions. The Pople 6-31+ G (2d), 6-311++ G (2d, 2p), and 6-311++ G (3df, 3pd) as
well as Dunning augmented aug-cc-pVDZ and aug-cc-pVTZ basis sets were used. The
dimer geometries were fully optimized. An optimal basis set was determined for these …
We have studied systems with typical hydrogen bonding and others with interaction involving hydrogen. CH4−CH4, CH4−H2O, CHF3−CH4, and CHF3−H2O dimers were studied using MPWB1K, PBE1PBE, MP2, and QCISD levels of theory with a large number of basis functions. The Pople 6-31+G(2d), 6-311++G(2d,2p), and 6-311++G(3df,3pd) as well as Dunning augmented aug-cc-pVDZ and aug-cc-pVTZ basis sets were used. The dimer geometries were fully optimized. An optimal basis set was determined for these systems to achieve a suitable compromise between accuracy and computational feasibility. A proper strategy was found for the electronic property calculations of dimers studied: the use of aug-cc-pVDZ as the optimal basis set at MP2 level. Dipole moments, polarizabilities, BSSE effects, and ΔZPE were also analyzed for these dimers.
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