Title
Ab initio studies of crystal field effects : part VIII. structure of formamide oxime using a 15-molecule cluster Ab initio studies of crystal field effects : part VIII. structure of formamide oxime using a 15-molecule cluster
Author
Faculty/Department
Faculty of Sciences. Chemistry
Publication type
article
Publication
Amsterdam ,
Subject
Chemistry
Source (journal)
Journal of molecular structure (Theochem)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Volume/pages
110(1994) :2 , p. 101-107
ISSN
0166-1280
ISI
A1994MZ53600001
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
The structure of formamide oxime in the crystal phase (P2(1)2(1)2(1)) was completely optimised with standard gradient procedures using a 15-molecule cluster surrounded by point charges. The calculations were performed using 4-21G and 6-31G basis sets and in the SCF step of the calculations the MIA approach was used. Results are in better agreement with experimental results than a previous study, in which only point charges were used to model the crystal.
E-info
https://repository.uantwerpen.be/docman/iruaauth/e329c5/0854415.pdf
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