Relativistic Quantum Chemistry:
a) Theorems and methods (Ref.1)
b) Applications to heavy
atom chemistry (Ref.2)
Density functional approaches and the investigation of unusual bonding situations (Ref.3)
Analysis of Electron Density Distributions, obtained from experiment or theory (Ref.4)
Chemical Concepts and Models (Ref.5)
Core electron excitations (Ref. 6)
A few References cited above
P. Hafner, W.H.E.
Schwarz
Pseudopotential
approach including relativistic effects
J. Phys. B 11
(1978) 217-233
P. Hafner, W.H.E. Schwarz
Atomic
transition probabilities from the relativistic pseudopotential
approach
J. Phys. B 11 (1978) 2975-2999
M. Esser
Direct
MRCI Method for the Calculation of Relativistic Many-Electron
Wavefunctions. I. General Formalism
Int. J. Quantum
Chem. 26 (1984) 313-338
A. Rutkowski, W.H.E. Schwarz, R.
Koslowski
Relativistic
virial theorem for diatomic molecules. Application to H2+
Theor.
Chim. Acta 87 (1993) 75-87
W.H.E. Schwarz, A. Rutkowski, S.G.
Wang
Understanding Relativistic Effects in Chemistry
Int. J. Quantum Chem. 35 (1996) 641-653
A. Rutkowski, W.H.E. Schwarz, R.
Kozlowski, J. Beczek, R. Franke
Effective Hamiltonian for
near-degenerate states in relativistic direct pertubation theory.
II. H2+-like Systems
J. Chem. Phys.
109 (1998) 2135-2143
P. Schwerdtfeger, M. Dolg,
W.H.E. Schwarz, G.A. Bowmaker,P.D.W. Boyd
Relativistic
effects in gold chemistry. I. Diatomic Gold Compounds
J.
Chem. Phys. 91 (1989) 1762-1774
M.S. Liao, W.H.E. Schwarz
Effective
radii of the monovalent coinage metals
Acta Cryst. B 50
(1994) 9-12
K. Molzberger, W.H.E. Schwarz
Numerical investigation of different orders of relativistic
effects in atomic shells
Theor. Chim. Acta 94 (1996)
213-222
S.G. Wang, W.H.E. Schwarz
Lanthanide Diatomics and Lanthanide Contractions
J.
Phys. Chem. 99 (1995) 11687-11695
M.S. Liao, W.H.E. Schwarz
On
the Structural Data of Hg(I) Halides
J. Alloys Comp. 246
(1997) 124-130
U. Nielsen, R. Haensel, W.H.E.
Schwarz
The Electronic and
Geometric Structure of the Free XeF6 Molecule
J.
Chem. Phys. 61 (1974) 3581-3586
P. Scheurer, A.M. Tian, W.H.E.
Schwarz
Metastable Nitrogen Clusters
J.Phys. Chem.
(2000) submitted
S.G. Wang, W.H.E. Schwarz
Simulation of nondynamical correlation in density functional
calculations by the optimized fractional orbital occuplation
approach. (Application to the potential energy surfaces of O3
and SO2 )
J. Chem. Phys. 95 (1996)
4641-4650
S.G.
Wang, W.H.E. Schwarz
Density functional study of first row
transition metal dihalides.
J. chem. Phys. 109 (1998)
7252-7262
W.H.E. Schwarz, K. Ruedenberg,
L. Mensching
Chemical
Deformation Densities. 1. Principles and Formulation of Quantitative
Determination
J. Am. Chem. Soc. 111 (1989)
6926-6933
L. Mensching, W. von Niessen, P.
Valtazanos, K. Ruedenberg, W.H.E. Schwarz
Chemical
Deformation Densities. 2. Small Molecules
J. Am. Chem.
Soc. 111 (1989) 6933-6941
S. Irle, H.L. Lin, J.E. Niu, W.H.E.
Schwarz
Electron Density and Chemical Bonding: The Shape of
Independent Atoms in Molecules
Ber. Bunsenges. Phys. Chem.
96 (1992) 1545-1551
L.L. Miller, R.A. Jacobson, K.
Ruedenberg, J.E. Niu, W.H.E. Schwarz
Oriented Atoms Least
Squares. I. Methodology
Acta Cryst. A (2000) submitted
J. Meister, W.H.E. Schwarz
Principal Components of Ionicity
J. Phys. Chem. 98
(1994) 8245-8252
J.S. Shao, W.H.E. Schwarz
Phase
transition of the dissipative one-dimensional Ising model
Phys.
Rev. B 53 (1996) 12220-12224
W.H.E. Schwarz et mult. al.
Mitautor
und Berater von Chemie heute -
Sekundarbereich II
Eds. M. Jäckel und K.T.
Risch
Schroedel Schulbuch-Verlag, Hannover (1998)
W.H.E. Schwarz, D. Andrae, S.R.
Arnold, J. Heidberg, H. Hellmann, J. Hinze, A. Karachalios, M.A.
Kovner, P.C. Schmidt, L. Zülicke
Hans
G.A. Hellmann (1903-1938). I. Ein Pionier der Quantenchemie. II. Ein
deutscher Pionier der Quantenchemie in Moskau
Bunsenmagazin
1 (1) (1999) 10-21, 1 (2) (1999) 60-70
S.G.
Wang, W.H.E. Schwarz
On closed shell interactions, on polar
covalences, on d-shell holes and on direct images of orbitals in
NATURE: Cuprite
Angew. Chem. Int. Ed. 39 (2000) 1757-1762
W.H.E.Schwarz
Chemical
Bonding: State of the Art in Conceptual Quantum Chemistry
Theor.
Chem. Acc. 106 (2000) in press
W.H.E. Schwarz
X-Ray
Absorption Spectroscopy of Free Molecules.
Angew.
Chem. Int. Ed. 13 (1974) 454-465; Angew. Chem. 86 (1974)
505-516
W.H.E. Schwarz
Interpretation
of the Core Electron Excitation Spectra of Hydride Molecule and the
Properties of Hydride Radicals
Chem.
Phys. 11 (1975) 217-228
W.H.E. Schwarz, T.C. Chang, U.
Seeger, K.H. Hwang
Core
Excitations of Symmetrical Aromatic Molecules.
Specific
Correlations in the Valence Shell and Localization in the Core
Shells
Chem. Phys. 117 (1987) 73-89