Physical Sciences and Mathematics Commons^™

Vibrational Frequencies And Intensities Of H‐Bonded And Li‐Bonded Complexes. H3n⋅⋅Hcl And H3n⋅⋅Licl, M. M. Szczesniak, I. J. Kurnig, Steve Scheiner

Steve Scheiner

The geometries, energetics, and vibrational spectra are calculated for the two complexes at the SCF and correlated MP2 levels using the 6‐31G∗∗ basis set, augmented by a second set of d functions on Cl. While correlation represents an important factor in the binding of H₃ N⋅⋅HCl, it contributes little to the stronger Li bond. Unlike the HCl stretch ν_s which decreases substantially in frequency and is greatly intensified in H₃ N⋅⋅HCl, the frequency of the LiCl stretch undergoes an increase and little change is noted in its intensity, conforming to prior spectral measurements. The intensities of the …