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C−H⋯H−B dihydrogen bonding in inert molecules have been explored by studying FNgCCH (Ng=Ar, Kr) complexes with BH 3 –NH 3 , BH 3 –NH 2 Me and BH 3 –NHMe 2 at MP2/6-311++G(d,p) and MP2/aug-cc-pVDZ level of theories. The H⋯H contact distances are found to be less than 2.4Å while binding energies are in the range of 15–18kJmol −1 . Furthermore,...
A 6-dimensional vibrationally-complete compound-model morphed potential with radial shifting (CMM-RS) has been generated for the hydrogen-bonded dimer OC–HF. Four morphing parameters only are optimized correcting for inadequacies in the underlying ab initio potential. The morphing transformation utilized a rotationally resolved spectroscopic database composed of microwave and near infrared spectroscopic...
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