Journal of Chemical Physics, Vol.103, No.15, 6608-6616, 1995
Solids Modeled by Ab-Initio Crystal-Field Methods .10. Structure of Alpha-Glycine, Beta-Glycine, and Gamma-Glycine Using a 15-Molecule Cluster
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.
Keywords:MOLECULAR-ORBITAL METHODS;GAUSSIAN-TYPE BASIS;GAS-PHASE GEOMETRY;ABINITIO CALCULATIONS;NEUTRON-DIFFRACTION;ORGANIC-MOLECULES;ELECTRON-DENSITY;HYDROGEN-BOND