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Title: Theoretical investigations of the gas-phase dimers (CH4, HX), X = F, Cl, Br
Authors: Chandra, AK ×
Nguyen, Minh Tho #
Issue Date: 1998
Publisher: AMER CHEMICAL SOC
Series Title: Journal of Physical Chemistry A vol:102 issue:34 pages:6865-6870
Conference: date:Univ Louvain, Dept Chem, B-3001 Louvain, Belgium
Abstract: Ab initio calculations have been carried out at the MP2=full level with 6-311++G(3df,2p) basis functions to determine the equilibrium geometries and binding energies of the 1:1 gas-phase complexes between CH4 and HX (X = F, Cl, Br). Single-paint MP4 calculation at the MP2 optimized geometry has also been performed to include the effect of higher order electron correlation in the binding energy. Contrary to the earlier experimental and low-level theoretical investigations, it is observed that the nonconventional hydrogen-bonded structure is the most stable complex for all the three hydrogen halides. This occurs when the proton of HX forms a weak hydrogen bond to the center of one of the methane tetrahedral faces to form a symmetric top C-3v dimer. Symmetry-adapted perturbation theory (SAPT) analysis has been carried out to understand the nature of the farces involved in the bonding and also to examine how different interaction energy components vary with the change in intermolecular distance. It has been observed that the binding energy of the (CH4, HX) dimer decreases in the order HF > HCl > HBr.
ISSN: 1089-5639
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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