Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 16, Issue 24, Pages 12415-12421Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c4cp01444h
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It is shown by considering 76 halogen-and hydrogen-bonded complexes B center dot center dot center dot XY and B center dot center dot center dot HX (where B is a Lewis base N-2, CO, C2H2, C2H4, H2S, HCN, H2O, PH3 or NH3 and X, Y are F, Cl, Br or I) that the intermolecular stretching force constants k sigma (determined from experimental centrifugal distortion constants via a simple model) and the intermolecular dissociation energies D sigma (calculated at the CCSD(T)(F12*)/cc-pVDZ-F12 level of theory) are related by D sigma = C sigma k sigma, where C sigma = 1.50(3) x 10(3) m(2) mol(-1). This suggests that one-dimensional functions implying direct proportionality of D sigma and k sigma, (e. g. a Morse or Rydberg function) might serve as reduced radial potential energy functions for such complexes.
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