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Aufsatz
Methodik
(1980)
Aufsatz
An attempt on the calculation of relativistic potential energy curves: noble gas difluorides
(1980)
Total energy SCF calculations were performed for noble gas difluorides in a relativistic
procedure and compared with analogous non-relativistic calculations. The discrete
variational method with numerical basis functions was used. Rather smooth potential
energy curves could be obtained. The theoretical Kr - F and Xe - F bond distances were calculated to be 3.5 a.u. and 3.6 a.u. which should be compared with the experimental values of 3.54 a.u. and 3.7 a.u. Although the dissociation energies are off by a factor of ...