Publication
Title
Solids modeled by ab-initio crystal-field methods .10. structure of alpha-glycine, beta-glycine, and gamma-glycine using a 15-molecule cluster
Author
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.
Language
English
Source (journal)
The journal of chemical physics. - New York, N.Y.
Publication
New York, N.Y. : 1995
ISSN
0021-9606
Volume/pages
103:15, p. 6608-6616
ISI
A1995TA43800032
Full text (Publisher's DOI)
UAntwerpen
Publication type
Subject
External links
Web of Science
Record
Identification
Creation 29.02.2012
Last edited 14.06.2017