SCF MO Calculations on the cis-Butadiene-Ethylene Charge-Transfer Complex.
نویسندگان
چکیده
منابع مشابه
On nonadiabatic SCF calculations of molecular properties
We argue that the dynamic extended molecular orbital (DEMO) method may be less accurate than expected because the motion of the center of mass was not properly removed prior to the SCF calculation. Under such conditions the virial theorem is a misleading indication of the accuracy of the wavefunction. The first step in any quantum–mechanical treatment of atomic and molecular systems is the sepa...
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New evidence bearing upon the anomalous properties of xenon hexafluoride has been obtained via the ab initio molecular orbital approach applied successfully to the diand tetrafluorides in paper 1. Structures of both XeFt and XeF6 are governed by a stereochemically active lone pair. In the case of the square-pyramidal cation the F .. -Xe-Feq angle calculated for the bare ion is within 2° of the ...
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The (ab initio) effective potential method developed previously has been applied to several molecules in order to establish a basis set and effective potential for iodine and to examine aspects of the potential surfaces of hypervalent compounds of iodine. Implied lone-pair stereochemical activity is found to agree well with experiment. Results for the structures and force constants closely rese...
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ژورنال
عنوان ژورنال: Acta Chemica Scandinavica
سال: 1969
ISSN: 0904-213X
DOI: 10.3891/acta.chem.scand.23-1295