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Utah State University

Chemistry and Biochemistry Faculty Publications

1988

Articles 1 - 2 of 2

Full-Text Articles in Physical Sciences and Mathematics

Vibrational Frequencies And Intensities Of H‐Bonded And Li‐Bonded Complexes. H3n⋅⋅Hcl And H3n⋅⋅Licl, M. M. Szczesniak, I. J. Kurnig, Steve Scheiner Jan 1988

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

Chemistry and Biochemistry Faculty Publications

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 νs 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 …

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Theoretical Vibrational Study Of The Fx⋅⋅⋅O(Ch3)2 Hydrogen‐Bonded Complex, Y. Bouteiller, C. Mijoule, M. M. Szczesniak, Steve Scheiner Jan 1988

Theoretical Vibrational Study Of The Fx⋅⋅⋅O(Ch3)2 Hydrogen‐Bonded Complex, Y. Bouteiller, C. Mijoule, M. M. Szczesniak, Steve Scheiner

Chemistry and Biochemistry Faculty Publications

This paper presents the first ab initio attempt to reconstruct the observed band profile of the stretching fundamental vFX (X=H,D) in the FX⋅⋅⋅O(CH3)2 hydrogen‐bonded system. The two‐dimensional potential energy surface V(rFH,RF⋅⋅⋅O) is evaluated by means of large basis set SCF calculations. The related force constants up to the fourth order are obtained via the analytical fit to a polynomial expansion. The vibrational problem is solved by means of a variational treatment which includes the effects of mechanical anharmonicity. The side bands of the …

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