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KMID : 1059519930370040408
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Journal of the Korean Chemical Society
1993 Volume.37 No. 4 p.408 ~ p.415
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Ab Initio Studies on Hydrogen-Bonded Dimers of Fluoromethanes with Ammonia and Water
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Lee Soon-Ki
Kim Seung-Hoon
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Abstract
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Systematic ab initio SCF calculations have been performed on the hydrogen-bonded dimers of fluoromethanes involving CH4, CH3F, CH2F2 and CHF3 with ammonia and water applying basis sets of 9s5p/5s and 9s5p1d/5p1d. Various ground state properties of these stable dimeric complexes have been evaluated. We compared these with corresponding properties of isolated monomers. We report equilibrium geometries, stabilization energies, dipole moments and force constants of intermolecular bonds. The effects arising as a consequence of the non-additive behavior of hydrogen bonding in chain-like oligomers are discussed. Systematic, methodical errors due to the use of the SCF approximation and the basis set dependence of the computed results are pointed out.
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