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Publikováno v:
Chemical Physics Letters. 71:507-512
The Dirac equation for one-electron polynuclear systems is solved variationally within an analytical multicentre basis set. Each of the four components of the molecular spinor is expanded separately into a scalar basis set. The expansion coefficients
Autor:
Reiher, Markus, Wolf, Alexander
Publikováno v:
Relativistic Quantum Chemistry; 2009, p615-656, 42p
Autor:
Markus Reiher, Alexander Wolf
Written by two researchers in the field, this book is a reference to explain the principles and fundamentals in a self-contained, complete and consistent way. Much attention is paid to the didactical value, with the chapters interconnected and based