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Ab initio studies of crystal field effects : part VIII. structure of formamide oxime using a 15-molecule cluster
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| Abstract |
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| 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. | |
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English
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| Source (journal) |
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Theochem: applications of theoretical chemistry to organic, inorganic and biological problems. - Amsterdam, 1981 - 2010 |
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Journal of molecular structure (Theochem) |
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| Publication |
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Amsterdam : 1994
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0166-1280
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| Volume/pages |
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110:2(1994), p. 101-107
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| ISI |
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A1994MZ53600001
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