Title
Solids modeled by ab-initio crystal-field methods .10. structure of alpha-glycine, beta-glycine, and gamma-glycine using a 15-molecule cluster Solids modeled by ab-initio crystal-field methods .10. structure of alpha-glycine, beta-glycine, and gamma-glycine using a 15-molecule cluster
Author
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Source (journal)
The journal of chemical physics. - New York, N.Y.
Volume/pages
103() :15 , p. 6608-6616
ISSN
0021-9606
ISI
A1995TA43800032
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Abstract
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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