An ab initio investigation of the properties of H-2:HX hydrogen-bonded complexes

作者：Alkorta Ibon^*; Elguero Jose; Del Bene Janet E

来源：Chemical Physics Letters, 2010, 489(4-6): 159-163.

DOI：10.1016/j.cplett.2010.02.079

Eight complexes H-2:HX formed with the sigma-bond of the H-2 molecule as the proton acceptor and proton donors HCCH, HCCLi, HCCF, HCN, HNC, H2O, HF, and HCl have been optimized at MP2/aug-cc-pVTZ. Analyses of the electron densities indicate that these are weakly-bound hydrogen-bonded complexes, in contrast to H-2:HH which is a van der Waals complex. H-H bond stretching frequencies of the H-2 molecule, H-1 chemical shieldings, and indirect spin-spin coupling constants have been computed in order to identify the most promising spectroscopic tool for characterizing these complexes. The H-2 stretching vibration is the property which is most sensitive to complex formation.

• 出版日期2010-4-9