@article { ISI:000311460400005,
	title = {Monosaccharide-Water Complexes: Vibrational Spectroscopy and Anharmonic Potentials},
	journal = {JOURNAL OF PHYSICAL CHEMISTRY A},
	volume = {116},
	year = {2012},
	month = {NOV 22},
	pages = {11088-11094},
	abstract = {Ab initio vibrational self-consistent field (VSCF) calculations are used to predict-the vibrational spectra of an extended series of monosaccharide center dot D2O complexes, including glucose; galactose, mannose, xylose, and fucose in their alpha and beta anomeric; forms, and Compared with recently published experimental data for T their (phenyl-tagged) complexes. Anharmonic VSCF-PT2 frequencies are calculated directly, using ab initio hybrid HF/MP2 potentials, to assess their accuracy in reproducing the vibrational anharmonicities and provide a more rigorous basis for vibrational and structural assignments. The average discrepancies between the calculated and experimental frequencies are similar to 1.0-1.5\%, and the first-principles spectroscopic calculations, free of any empirical scaling, yield results: of high accuracy. They encourage confidence in their future application. to the assignment of other carbohydrate systems, both free and complexed, and an improved understanding of their intra- and intermolecular carbohydrate interactions.},
	issn = {1089-5639},
	doi = {10.1021/jp303080k},
	author = {Jin, Lin and Simons, John P. and R Benny Gerber}
}
