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Solids modeled by ab initio crystal field methods. Part 19. Structure of yellow and light yellow form of dimethyl 3,6-dichloro-2,5-dihydroxyterephthalate

✍ Scribed by A Peeters; A.T.H Lenstra; V.E Van Doren; C Van Alsenoy

Book ID: 114141468
Publisher: Elsevier Science
Year: 2001
Tongue: English
Weight: 477 KB
Volume: 546
Category: Article
ISSN: 0166-1280
DOI: 10.1016/s0166-1280(01)00375-x

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## Abstract To eliminate the cutoff effects in the supermolecule model (SM), the Fock matrix transformed supermolecule model (FTSM) is developed. In this model a cyclization of the cluster is performed by means of transformations of elements of the Fock matrix, thereby restoring the translational s