Publication
Title
Ab initio studies of crystal field effects : part VIII. structure of formamide oxime using a 15-molecule cluster
Author
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.
Language
English
Source (journal)
Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010
Journal of molecular structure (Theochem)
Publication
Amsterdam : 1994
ISSN
0166-1280
Volume/pages
110:2(1994), p. 101-107
ISI
A1994MZ53600001
Full text (Publishers DOI)
Full text (publishers version - intranet only)
UAntwerpen
Faculty/Department
Research group
Publication type
Subject
Affiliation
Publications with a UAntwerp address
External links
Web of Science
Record
Identification
Creation 19.07.2012
Last edited 09.04.2017
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