Ab initio structure determination of the low-temperature phase of succinonitrile from laboratory X-ray powder diffraction data-coping with potential poor powder quality using DFT ab initio methods

Powder Diffraction

Volumn 23, Issue 4, 2008, Pages 292-299

  Whitfield, P S ^a   Le Page, Y ^a   Abouimrane, A ^a   Davidson, I J ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

DFT methods; Nonambient diffraction; Simulated annealing; Structure solution

Indexed keywords

DFT METHOD; GAUCHE CONFORMATION; ISOTROPIC DISPLACEMENT; LOW TEMPERATURE PHASE; PARTICLE STATISTICS; RANDOM ORIENTATIONS; SPHERICAL HARMONICS; STRUCTURE SOLUTIONS;

CONSTRAINED OPTIMIZATION; CRYSTAL ORIENTATION; DIFFRACTION; SIMULATED ANNEALING; TEMPERATURE;

CRYSTAL ATOMIC STRUCTURE;

EID: 57249111783     PISSN: 08857156     EISSN: 19457413     Source Type: Journal    
DOI: 10.1154/1.3009635     Document Type: Article

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