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Title
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Solids modeled by ab-initio crystal-field methods .10. structure of alpha-glycine, beta-glycine, and gamma-glycine using a 15-molecule cluster
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Author
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Abstract
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| The structure of three polymorphic forms of glycine in the crystal phase, alpha-glycine (P2(1)/n), beta-glycine (P2(1)), and gamma-glycine (P3(2)), was completely optimized with standard gradient procedures using a point charge model and using a model constituted of a 15-molecule cluster surrounded by point charges. The calculations were performed with a 6-31G basis set and in the SCF step of the calculations the MIA approach was used. The results for the 15-molecule cluster are in better agreement with the experimental results than the results obtained with the point charge model. (C) 1995 American Institute of Physics. |
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Language
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English
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Source (journal)
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The journal of chemical physics. - New York, N.Y.
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Publication
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New York, N.Y.
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1995
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ISSN
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0021-9606
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DOI
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10.1063/1.470390
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Volume/pages
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103
:15
, p. 6608-6616
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ISI
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A1995TA43800032
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Full text (Publisher's DOI)
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