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The overall agreement between the observed and calculated frequencies leads to an average error on the order of 3 and 5 cm<jats:sup>\u22121<\/jats:sup> for \u03b1 and \u03b2 glucose, respectively. In both cases, it is shown that the intermolecular potential energy terms are essential to reproduce perfectly the whole spectra, in particular for the hydroxyl stretching region, the anomeric and crystalline spectral regions, and the low\u2010frequency range. Moreover, the intermolecular interactions have a nonnegligible influence on the value of the intramolecular force constants. But, the potential energy distribution of vibrational modes are in accord with previous works performed for an isolated molecule. It is also important to point out that approximately the same set of force constants has been used for both molecules, differences existing only for the atoms involved in the anomeric configuration. Likewise, different charge distributions have been calculated and tested with different value of the dielectric constant. Charges determined by the AM<jats:sub>1<\/jats:sub> quantum mechanical procedure with a value of 3 for the dielectric constant have the merit to reproduce quite well the whole spectra and in particular the frequency range below 200 cm<jats:sup>\u22121<\/jats:sup>. \u00a9 1993 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140303","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:38:59Z","timestamp":1104626339000},"page":"263-277","source":"Crossref","is-referenced-by-count":52,"title":["Vibrational molecular force field of model compounds with biologic interest. II. Harmonic dynamics of both anomers of glucose in the crystalline state"],"prefix":"10.1002","volume":"14","author":[{"given":"Manuel","family":"Dauchez","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Philippe","family":"Derreumaux","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"G\u00e9rard","family":"Vergoten","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540110504"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540040211"},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00315a051"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100589a006"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1017\/CBO9781139167864"},{"key":"e_1_2_1_7_2","doi-asserted-by":"crossref","DOI":"10.1002\/9780470141205","volume-title":"Proteins: A theoretical perspective of dynamics, structure, and thermodynamics. 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