Electronic structure and properties of the transactinides and their compounds
VG Pershina - Chemical reviews, 1996 - ACS Publications
During the last 20 years the end of the periodic table has been a subject of both
experimental and theoretical interest. Discovery of new elements and their long-lived …
experimental and theoretical interest. Discovery of new elements and their long-lived …
Relativistic effects in structural chemistry
P Pyykko - Chemical Reviews, 1988 - ACS Publications
The two basictheories of modernphysics are the theory of relativity and quantum mechanics.
While the importance of the latter in chemistry was instantly recognized, it was not until the …
While the importance of the latter in chemistry was instantly recognized, it was not until the …
The electronic structure of actinide-containing molecules: a challenge to applied quantum chemistry
M Pepper, BE Bursten - Chemical Reviews, 1991 - ACS Publications
In the last century, three parallel developments have contributed greatly to our
understanding of the elec-tronic structure of the chemicalelements. First, the application of …
understanding of the elec-tronic structure of the chemicalelements. First, the application of …
Relativistic quantum chemistry
P Pyykkö - Advances in quantum chemistry, 1978 - Elsevier
Publisher Summary This chapter provides a summary of the relativistic calculations on
multielectron or multicenter problems. The Dirac–Fock Hamiltonian and the main quantum …
multielectron or multicenter problems. The Dirac–Fock Hamiltonian and the main quantum …
Improved Pauli Hamiltonian for local-potential problems
JH Wood, AM Boring - Physical Review B, 1978 - APS
A recently published scheme for obtaining an approximate solution of the Dirac-Hartree-
Fock equations for an atom is adapted and applied to the related Dirac-Slater problem. For a …
Fock equations for an atom is adapted and applied to the related Dirac-Slater problem. For a …
A perturbation theory approach to relativistic calculations: Ii. molecules
JG Snijders, EJ Baerends, P Ros - Molecular Physics, 1979 - Taylor & Francis
The perturbative treatment of relativistic effects proposed in Part I of this series is extended to
molecular systems within the framework of the analytical Hartree-Fock-Slater method using …
molecular systems within the framework of the analytical Hartree-Fock-Slater method using …
Relativistic effects on bonding
T Ziegler, JG Snijders, EJ Baerends - The Journal of Chemical Physics, 1981 - pubs.aip.org
A recently proposed perturbational approach to relativistic calculations on molecules has
been applied to a number of compounds containing heavy elements. Comparison of …
been applied to a number of compounds containing heavy elements. Comparison of …
Time-reversal symmetry, Kramers' degeneracy and the algebraic eigenvalue problem
N Rösch - Chemical physics, 1983 - Elsevier
A method is presented whereby time-reversal symmetry may be fully exploited in systems
exhibiting Kramers' degeneracy. A basis adapted to time-reversal symmetry, ie consisting of …
exhibiting Kramers' degeneracy. A basis adapted to time-reversal symmetry, ie consisting of …
The interaction of atomic hydrogen with Ni, Pd, and Pt clusters
RP Messmer, DR Salahub, KH Johnson… - Chemical Physics …, 1977 - Elsevier
Electronic structures of small Ni, Pd, and Pt clusters containing atomic hydrogen have been
calculated by the SCF Xα SW method, including relativistic effects. Hydrogen metal …
calculated by the SCF Xα SW method, including relativistic effects. Hydrogen metal …
On the origin of relativistic bond contraction
T Ziegler, JG Snijders, EJ Baerends - Chemical Physics Letters, 1980 - Elsevier
The origin of the well-established relativistic bond contractions is investigated in the Au 2,
AuH and AuCl model systems. It is shown that, contrary to popular belief, this contraction is …
AuH and AuCl model systems. It is shown that, contrary to popular belief, this contraction is …