Relativistic molecular wavefunctions: XeF2 |
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| Authors: | A. Rosén D.E. Ellis |
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| Affiliation: | Department of Materials Science, Northwestern University, Evanston, Illinois 60201, USA;Department of Physics, Northwestern University, Evanston, Illinois 60201, USA |
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| Abstract: | ![]()
A new method is presented to calculate binding energies and eigenfunctions for molecules, using the relativistic Dirac hamiltonian. A numerical basis set of four component wavefunctions is obtained from atom-like Dirac-Slater wavefunctions. A discrete variational method has been developed and applied to the linear XeF2 molecule. |
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