Showing papers by "Willis B. Person published in 1997"
TL;DR: In this paper, a comparison of the experimental IR spectrum of the HBr:pyridine complex with the harmonic spectrum computed at MP2/6-31+G(d,p) for displacements along the normal coordinate for proton stretching is presented.
25 citations
TL;DR: In this article, the infrared and Raman spectra of 9-methyl guanine, 9-ethylguanine and 1,9-dimethyl guanines in the solid state are reported and discussed.
12 citations
TL;DR: In this paper, the MP2/6-31+G(d,p) structure of the HBr:pyridine complex and the computed harmonic and experimental spectra of this complex were compared.
Abstract: The computed MP2/6-31+G(d,p) structure of the HBr:pyridine complex and the computed harmonic and experimental spectra of this complex agree that HBr:pyridine is stabilized by a proton-shared hydrogen bond. However, differences are evident between the computed and experimental spectral patterns with respect to the frequencies and intensities of strong bands. Solution of a one-dimensional nuclear vibrational equation along the normal coordinate mode allows for an estimation of an anharmonicity of the proton-stretching motion. When an anharmonic stretching force constant is used to recompute the spectrum, excellent agreement is found between theory and experiment.
8 citations
TL;DR: In this article, the structure and vibrational spectrum of two hydrogen-bonded complexes, HBr:3,5-dichloropyridine:2Ne and HB:3.5dichlropyridine, were determined at the MP2/6-31 + G(d,p) level of theory.
6 citations