Some Semi-Empirical SCF MO Calculations on Norbornadiene, Norbornene, and Their 7-Cations
نویسندگان
چکیده
منابع مشابه
Spectrometric Studies and Semi-Empirical Calculations of Some Thiomorpholides
Mass spectra of selected thiomorpholides have been analysed and specific fragmentation assignments have been done to characterised and weigh co-existing keto and enol tautomers. The predictive value of this methodology in regard to keto-enol equilibria occurring in gas phase is not only supported by the influence of substitution nature and size of these but also by the good correlation found be...
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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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Medium sized basis sets of Gaussian Lobe functions for use in SCF-MO calculations are presented. With these, computations are performed on the hydrides of the atoms Li —F. Partly, mixed bases are applied in which the one-electron integrals are calculated with respect to a more extensive basis than the two-electron integrals. The energy shifts caused by shortening of the bases are separated into...
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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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ژورنال
عنوان ژورنال: Bulletin of the Chemical Society of Japan
سال: 1970
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.43.1676