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Ab initio study of the far infrared spectrum of glycine

AuthorsSenent, María Luisa ; Villa, M.; Domínguez Gómez, R. ; Fernández-Clavero, A.
Issue Date2005
PublisherJohn Wiley & Sons
CitationInternational Journal of Quantum Chemistry 104: 551-561 (2005)
AbstractIn glycine, four large amplitude vibrations, the three internal rotations of the C-C, C-OH, and C-N bonds, and the amine group inversion are responsible for the nonrigidity of the molecule. They present 12 potential energy surface minima corresponding to eight different conformers. The energy levels for the four motions mentioned above and the HNH bending were determined using ab initio calculations and three different flexible models in one, two, and three dimensions. For this purpose, eight different MP4/cc-pVTZ potential energy surfaces, five one-dimensional for each internal coordinate, one two-dimensional potential depending on the amine wagging and bending coordinates, and one three-dimensional potential depending on the three internal rotation coordinates, were calculated. For the most stable conformer, the harmonic frequencies corresponding to the HNH bending, NH2 inversion, and the C-C, C-OH, and C-N torsions were calculated at 1677, 955, 65, 657, and 218 cm-1, and the anharmonic fundamental frequencies to be 1454, 803, 78, 522, and 175 cm-1 with the one-dimensional model. The NHN bending and amine wagging fundamentals are determined to be 1688, and 799 with the two-dimensional model. The fundamentals of the C-C, C-OH and C-N torsions were calculated to be 86, 546, and 189 cm-1 with the three-dimensional model. © 2005 Wiley Periodicals, Inc.
Identifiersdoi: 10.1002/qua.20629
issn: 0020-7608
Appears in Collections:(CFMAC-IEM) Artículos
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