Papers funded by REHE

Grant Paper

4-93 see 27-95

5-93 L Pisani and E Clementi
Relativistic effects on sixth group hydrides
J. Chem. Phys. 101 (1994) 3079-3084

6-93 P Belanzoni, N Re, M Rosi, A Sgamellotti, E J Baerends and C Floriani
Theoretical investigation on inorganic system and aggregates by density functional methods
in: Syntheses and Methodologies in Inorganic Chemistry - New Compounds and Materials, edited by S Daolio and E Tondello, 5 (1995) 432

P Belanzoni, M Rosi, A Sgamellotti, E J Baerends and C Floriani
On the electronic structure and bonding of the polynuclear aryl derivates of the group IB metals Cu5(C6H5)5, Ag4(C6H5)4 and Au5(C6H5)5 by density functional theory
Chem. Phys. Letters 257 (1996) 41-48

7-93S Keller and C T Whelan
On the plane wave Born approximation for relativistic (e, 2e) processes
J. Phys. B 27 (1994) L771-L776

H Ast, S Keller, C T Whelan, H R J Walters and R M Dreizler
Electron-impact ionization of the K shell of silver and gold in coplanar asymmetric geometry
Phys. Rev. A 50 (1994) R1-R3

C T Whelan, H Ast, H R J Walters, S Keller and R M Dreizler
Relativistic-energy-sharing (e,2e) collisions in coplanar constant Theta1,2 geometry
Phys. Rev. A 53 (1996) 3262-3270

9-93K W Klinkhammer and P Pyykkö
Ab initio interpretation of the closed shell, intermolecular, E...E attraction in pnictogen (H2E-EH2)2 and chalcogen (HE-EH)2 model dimers
Inorg. Chem., 34 (1995) 4134-38

16-93C T Whelan, H Ast, S Keller, H R J Walters and R M Dreizler
Triply differential cross sections in energy sharing symmetric geometry for gold and uranium at relativistic impact energies
J. Phys. B 28 (1995) L33-L39

18-93 see 12-95

19-93 H Ebert, H Freyer, A Vernes and G-Y Guo
Manipulation of the spin-orbit coupling using the Dirac equation for spin-dependent potentials
Phys. Rev B 53 (1996) 7721-7726

25-93 see 27-95

26-93 see 25-95

E-93 P Schwerdtfeger, J S McFeaters, R L Stephens, M J Liddell, M Dolg, B A Hess
Can AuF be synthesized? A theoretical study using relativistic configuration interaction and plasma modelling techniques
Chem. Phys. Lett. 218 (1994) 362-366.

P Schwerdtfeger, J S McFeaters, M J Liddell, J Hrusak and H Schwarz
Spectroscopic properties for the ground states of AuF, AuF+, AuF2, and Au2F2: A pseudopotential scalar relativistic M\oller-Plesset and coupled-cluster study
J. Chem. Phys. 103 (1995) 245-252

1-94 B A Heß, C M Marian, U Wahlgren and O Gropen
A mean-field spin-orbit method applicable to correlated wavefunctions
Chem. Phys. Lett. 251 (1996) 365-371

C M Marian and U Wahlgren
A new mean-field and ECP-based spin-orbit approach. Applications to Pt and PtH.
Chem. Phys. Lett. 251 (1996) 357-364

2-94T M Greene, W Brown, L Andrews, A J Downs, G V Chertihin, N Runeberg and P Pyykkö
Matrix infrared spectroscopic and ab initio studies of ZnH2, CdH2 and related metal hydride species
J. Phys. Chem. 99 (1995) 7925-7934

3-94F Rakowitz and C M Marian
The fine-structure splitting of the thallium atomic ground state: LS- versus jj-coupling
Chem. Phys. Lett. 257 (1996) 105-110

F Rakowitz and C M Marian
An extrapolation scheme for spin-orbit configuration interaction energies applied to the ground and excited electronic states of thallium hydride
Chem. Phys. 225 (1997) 223-238

6-94P Pyykkö
Predicted chemical bonds between rare gases and Au+
J. Am. Chem. Soc. 117 (1995) 2067-2070

P Pyykkö and A J Sadlej
Determination of the 23Na nuclear quadrupole moment from molecular data for NaF and NaCl
Chem. Phys. Letters 227 (1994) 221-228

7-94 D Gruber, U Domiaty, X Li, L Windholz, M Gleichmann and B A Heß
The NaHg red bands revisited
J. Chem. Phys 102 (1995) 5174-5180

D Gruber, M Musso, L Windholz, M Gleichmann, B Heß F Fuso and M Allegrini
Study of the LiHg excimer: Blue-green bands in molecules
J. Chem. Phys. 101 (1994) 929-936

M M Gleichmann and B A Heß
Relativistic all-electron ab initio calculations for the ground and excited states of the mercury atom
Chem. Phys. Lett 227 (1994) 229-234

8-94 A Rosa, G Ricciardi, E J Baerends
Structural properties of M(dmit)2-based (M = Ni, Pd, Pt; dmit2- = 2-Thioxo-1,3-dithiole-4,5-dithiolato) molecular metals. Insight from density functional calculations
Inorg. Chem. 37 (1998) 1368-1379

9-94 A J Sadlej and J G Snijders
Spin separation in the regular Hamiltonian approach to solutions of the Dirac equation
Chem. Phys. Letters 229 (1994) 435-438

see also 12-95

10-94 J E Sienkiewicz, S Fritsche and I P Grant
Relativistic configuration-interaction approach to the elastic low-energy scattering of electrons from atoms
J. Phys. B 28 (1995) L633-L636

11-94 see 12-95

W1-94H Ebert and G Schütz (eds.)
Spin-orbit influenced spectroscopies of magnetic solids
Lect. Notes in Phys. 466, Springer (1995), 287 pages

K Capelle, E K U Gross and B L Györffy
Theory of dichroism in the electromagnetic response of superconductors
Phys. Rev. Letters 78 (1997) 3753-3756

K Capelle, E K U Gross and B L Györffy
Analysis of Dichroism in the electromagnetic response of superconductors
Phys. Rev. B. 58 (1998) 473-489

K Capelle and E K U Gross
Relativistic framework for microscopic theories of superconductivity
I. The Dirac equation for superconductors,

Phys. Rev. 59 (1999) 7140-7154

K Capelle and E K U Gross
Relativistic framework for microscopic theories of superconductivity.
II. The Pauli equation for superconductors

Phys. Rev. 59 (1999) 7155-7165

M Marques, K Capelle and E K U Gross
'Theory of Relativistic Effects in Superconductors'
Physica C 317-318 (1999) 508-510

4-95C R Hofmann and G Soff
Total and differential conversion coefficients for internal pair creation in extended nuclei
Atomic Data and Nuclear Data Tables 63 (1996) 189-273

C R Hofmann, G Soff, J Reinhardt and W Greiner
Angular correlations in internal pair conversion of aligned nuclei
Phys. Rev. C 53 (1996) 2313

5-95 see 21-97

6-95 P Belanzoni, E J Baerends S van Asselt and P B Langewen
Density Functional Study of Magnetic Coupling Parameters. Reconciling Theory and Experiment for the TiF3 Complex
J. Phys. Chem. 99 (1995) 13094-13102

10-95L Visscher, J Styszynski and W C Nieuwpoort
Relativistic and correlation effects on molecular properties. II: The hydrogen halides HF, HCl, HBr, HI and HAt
J. Chem. Phys. 105 (1996) 1987-1994

12-95 M Barysz, A J Sadlej and J G Snijders
Nonsingular two/one-component relativistic Hamiltonians accurate through arbitrarily high order in \alpha2
Int. J. Quantum Chem. 65 (1997) 225-239

J G Snijders and A J Sadlej
Perturbation versus variation treatment of regular relativistic Hamiltonian
Chem. Phys. Letters 252 (1996) 51-61

14-95see 22-95

16-95 J Kobus
Diatomic molecules: Exact solutions of HF equations
Adv.Quantum Chem. 28 (1997) 1-14

J Kobus, D Moncrieff and S Wilson
Visualization of deficiencies in approximate molecular wave functions: The Orbital Amplitude Difference Function for the matrix Hartree-Fock Description of the Ground State of the Boron Fluoride Molecule
Mol.Phys. 92 (1997) 1015-1028

D Moncrieff, J Kobus and S Wilson
A comparison of finite basis set and finite difference Hartree-Fock calculations for the InF and TlF molecules
Mol.Phys. 93 (1998) 713-725

17-95 S Fantacci, N Re, M Rosi, A Sgamellotti, M F Guest, P Sherwood and C Floriani
Theoretical study of the metathesis-like reaction between ditungsten hexaalkoxides and alkynes
J. Chem. Soc., Dalton Trans., (1997) 3845-3852

18-95E Eliav, U Kaldor, and B A Heß
The relativistic Fock-space coupled-cluster method for molecules: CdH and its ions
J. Chem. Phys. 108 (1998) 3409-3415

20-95D Sundholm and E Ottschofski
Relativistic Multiconfiguration Hartree-Fock by Means of Direct Perturbation Theory
Int. J. Quantum Chem. 65 (1997) 151-158

21-95H Persson, I Lindgren, L N Labzowski, G Plunien, T Beier and G Soff
Second-order self-energy-vacuum-polarization contributions to the lamb shift in highly charged few-electrons ions
Phys. Rev. A 54 (1996) 2805-2813

21-95L N Labzowski, A V Nefiodov, G Plunien, T Beier and G Soff
Vacuum polaization-nuclear polarization corrections to the lamb shift in heavy atoms
J. Phys. B: At. Mol. Opt. Phys. 29 (1996) 3841-3854

22-95A Titov and N S Mosyagin
Generalized Relativistic Effective Core Potential: Theoretical grounds
Int J Quantum Chem 71 (1999) 359-401

23-95M Kaupp, O L Malkina and V G Malkin
Interpretation of 13C NMR chemical shifts in halomethyl cations. On the importance of spin-orbit coupling and electron correlation
Chem. Phys. Lett. 265 (1996) 55-59

see also 17-97

25-95N Flocke, M Barysz, J Karwowski and G H F Diercksen
Symmetric Group Approach to relativistic CI:
I. General Formalism,
Int. J. Quantum Chem. 61 (1997) 1-10

N Flocke, M Barysz, J Karwowski and G H F Diercksen
Symmetric Group Approach to relativistic CI:
II. Reduction of Matrices in the Spin Space,
Int. J. Quantum Chem. 61 (1997) 11-20

N Flocke, M Barysz, J Karwowski and G H F Diercksen
Symmetric Group Approach to relativistic CI:
III. Matrix Elements for Spin-Dependent Operators,
Int. J. Quantum Chem. 61 (1997) 21-34

N Flocke
Symmetric Group Approach to Relativistic CI
IV. Representations of One-Electron Spin Operators and their products in a Symmetric-Group-Adapted Basis of N-electron Spin Functions
Int. J. Quantum Chem. 61 (1997) 747-757

26-95V Kelloe, A Sadlej and B A Hess
Relativistic effects on electric properties of many-electron systems in spin-averaged Douglas-Kroll and Pauli approximations
J. Chem. Phys. 105 (1996) 1995-2003

V Kelloe, M Urban and A J Sadlej
Electric dipole polarizabilities of negative ions of the coinage metal atoms
Chem. Phys. Letters 253 (1996) 383-389

V. Kelloe and A J Sadlej
Standarized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (no-pair) approximation. I. Groups Ib and IIb.
Theoret. Chim. Acta 94 (1996) 93-104

V Kelloe and A J Sadlej
Determination of the quadrupole moment of the halogen nuclei (Cl, Br, I) from molecular data
Mol. Phys. 89 (1996) 127-137

P Neogrady, V Kelloe, M Urban and A J Sadlej
Ionization potentials and electron affinities of Cu, Ag, and Au: Electron correlation and relativistic effects
Int. J. Quantum Chem. 63 (1997) 557-565

V Kelloe, A J Sadlej and K Faegri
Electron-correlation and relativistic contributions to dipole moments of heavy oxides and sulfides: SnO, PbO, SnS, and PbS.
J. Chem. Phys. 108 (1998) 2056-2066

V Kelloe and A J Sadlej
Picture change and calculations of expectation values in approximate relativistic theories.
Int. J. Quantum Chem 98 (1998) 159-174

V Kelloe and A J Sadlej
The quadrupole moment of 39K and 41K nuclei from the microwave data for KF and KCl.
Chem. Phys. Letters 292 (1998) 403-410

I Miadokova, V Kelloe and A J Sadlej
Electron correlation and relativistic effects in electric properies of the alkali metal fluorides.
Mol. Phys. 96 (1999) 179-187

V Kelloe and A J Sadlej
The nuclear quadrupole moment of 73Ge from molecular microwave data.
Mol. Phys. 96 (1999) 275-281

27-95W H E Schwarz, A Rutkowski and S G Wang
Understanding Relativistic Effects on Chemical Bonding
Int. J. Quantum Chem. 57 (1996) 641-653

A Rutkowski
Regular Perturbation theory of relativistic corrections: Basis aspects
Phys. Rev. A 53 (1996) 145-151

A Rutkowski and W H E Schwarz
Effective Hamiltonian for near-degenerate states in direct relativistic perturbation theory. I. Formalism
J. Chem. Phys. 104 (1996) 8546-8552

A Rutkowski, W H E Schwarz, R Kozlowski, J Beczek and R Franke
Effective Hamiltonian for near-degenerate states in relativistic perturbation theory. II. H2+-like systems
J. Chem. Phys. 109 (1998) 2135-2143

1-96H Ebert
Magneto-optical effects in transition metal systems
Rep. Prog. Phys. 59 (1996) 1665-1735

2-96 see 18-96

4-96 J E Sienkiewicz
Differential cross sections for elastic scattering of electrons by mercury
J. Phys. B 30 (1997) 1261-1267

5-96 see 12-96

7-96A V Nefiodov, L N Labzowsky, G Plunien and G Soff
Nuclear polarization effects in spectra of multicharged ions
Phys. Lett. A 222 (1996) 227-232

9-96W A de Jong, J Styszynski, L Visscher and W C Nieuwpoort,
Relativistic and correlation effects on molecular properties: The interhalogens ClF, BrF, BrCl, IF, ICl and IBr
J. Chem. Phys. 108 (1998) 5177-5184

10-96J Bieron, I P Grant and C F Fischer
Nuclear quadrupole moment of scandium
Phys. Rev. A 56 (1997) 1-6

12-96I Martin, J Karwowski and D Bielinska-Waz
Matrix elements of rq in relativistic quantum defect orbital theory
J. Phys. A: Math. Gen. 33 (2000) 823-830

14-96 see 21-97

15-96 see 18-96

13-96 J K Laerdahl, T Saue, K Faegri jr and H M Quiney
Ab initio study of PT-odd interactions in thallium fluoride
Phys. Rev. Lett. 79 (1997) 1642-1645

H M Quiney, J K Laerdahl, K Faegri jr and T Saue
Ab initio Dirac-Hartree-Fock calculations of chemical properties and PT-odd effects in thallium fluoride
Phys. Rev. A 57 (1998) 920-944

16-96L Labzowski, I Goidenko, M Gorshtein, G Soff and P Pyykkö
Hyperfine structure of the 2p3/2 state of highly charged 209Bi ions
J. Phys. B 30 (1997) 1427-1435

17-96 see 21-95

18-96M Barysz
Perturbation theory of relativistic effects: Relative inacuracies of approximate results
Chem. Phys. Letters 275 (1997) 161-167

M Barysz and P Pyykkö
Strong chemical bonds to gold. CASPT2 results for diatomic AuBe+, AuC+, AuMg+ and AuSi+
Chem. Phys. Letters 285 (1998) 398-403

M Barysz and A J Sadlej
Expectation values of operators in approximate two-component relativistic theories
Theor. Chem. Acc. 97 (1997) 260-270

W2-96C R Hofmann, G Soff, J Reinhardt and W Greiner
Angular Correlations in Internal Pair Conversion of Aligned Nuclei

W3-96A Halkier, O Christiansen, D Sundholm and P Pyykkö
An improved value of the nuclear quadrupole moment of the 197 keV I=5/2 state of 19F
Chem. Phys. Lett. 271 (1997) 273-279

1-97 M Urban and A J Sadlej
Binding of aluminium to coinage metals: electron correlation and relativistic effects.
Mol. Phys. 92 (1997) 587-600

6-97E P Ivanova and I P Grant
Oscillator strength anomalies in the neon isoelectronic sequence with applications to X-ray laser modelling
J. Phys. B: At. Mol. Opt. Phys., 31 (1998) 2871-2883

7-97F Rakowitz, M Casarrubios, L Seijo, and C M Marian
Ab initio spin-free-state-shifted spin-orbit configuration interaction calculations on singly ionized iridium
J. Chem. Phys., 108 (1998) 7980-7987

F Rakowitz, CM Marian, L Seijo and U Wahlgren
Spin-free relativistic no-pair {\em ab initio} core model potentials and valence basis sets for the transition metal elements Sc to Hg. Part I
J Chem Phys 110 (1999) 3678-3686

8-97L Labzowsky, A Nefiodov, G Plunien, G Soff and P Pyykkö
Vacuum-polarization corrections to the hyperfine splittings of highly charged 209Bi ions
Phys. Rev. A 56 (1997) 4508-4516

P Pyykkö, M Tokman and L N Labzowsky
Estimated valence-level Lamb shifts for Group 1 and Group 11 metal atoms
Phys. Rev. A 57 (1998) R689-R692

L N Labzowsky, I A Goidenko and A V Nefiodov
Electron self-energy calculations for tightly bound electrons in atoms
J. Phys B 31 (1998) L477-L482

L N Labzowsky, I A Goidenko, M Tokman and P Pyykkö
Calculated self-energy contributions for an ns valence electron using the multiple-commutator method
Phys. Rev. A 59 (1999) 2707-2711

16-97A A Bagatur'yants, A A Safonov, H Stoll and H-J Werner
Ab initio relativistic pseudopotential study of small silver and gold sulfide clusters (M2S)n, n=1 and 2
J. Chem. Phys. 109 (1998) 3096-3107

17-97O L Malkina, B Schimmelpfennig, M Kaupp, B A Hess, P Chandra, U Wahlgren and V G Malkin
Spin-Orbit Corrections to NMR Shielding Constants from DFT. II. How important are the two-electron terms?
Chem. Phys. Lett. 296 (1998) 93-104

M Kaupp, C Aubauer, G Engelhardt, TM Klapötke, and OL Malkina
The PI4+ cation has an extremely large negative 31P nuclear magnetic resonance chemical shift, due to spin-orbit coupling: A quantum-mechanical prediction and its confirmation by solid-state nuclear magnetic resonance spectroscopy
J. Chem. Phys. 110 (1999) 3897-3902

21-97 T Fleig, C M Marian and J Olsen
Spinor optimization for a relativistic spin-dependent CASSCF program
Theor. Chem. Acc. 97 (1997) 125-135

26-97 P Belanzoni, E J Baerends and M Gribnau
Density functional study of magnetic coupling parameters. F and H hyperfine splitting in the prototype inorganic (d1) and organic (p1) radicals TiF3 and CH3
J. Phys. Chem. A 103 (1999) 3732-3744

E-97M Kaupp, O L Malkina, V G Malkin and P Pyykkö
How do spin-orbit induced heavy-atom shifts function? Validation of a simple analogy to spin-spin coupling by DFT calculations on some iodo compounds
Chem. Eur. J. 4 (1998) 118-126

P Schwerdtfeger, T Fischer, M Dolg, G Igel-Mann, A Nicklass, H Stoll, A.Haaland
The Accuracy of the Pseudopotential Approximation. I. An Analysis of the Spectroscopic Constants for the Electronic Ground States of InCl and InCl3
J. Chem. Phys. 102 (1995) 2050-2062

M Seth, P Schwerdtfeger, M Dolg, K Faegri, B A Hess and U Kaldor
Large relativistic effects in molecular properties of the hydride of superheavy element 111
Chem. Phys. Letters 250 (1996) 461-465

M Seth, M Dolg and P Schwerdtfeger
The chemistry of the superheavy elements. I. Pseudopotentials for 111 and 112 and relativistic coupled cluster calculations for (112)H+, (112)F2, and (112)F4
J. Chem. Phys. 106 (1997) 3623-3632

P Schwerdtfeger, M Seth
Relativistic Effects of the Superheavy Elements
Encyclopedia of Computational Chemistry, P von R.Schleyer, N L Allinger, T Clark, J Gasteiger, P A Kollman, H F Schaefer III (Eds.), Wiley, New York, 1998, Vol. 4, 2480-2499.

M Seth, K Faegri and P Schwerdtfeger
The Stability of the Oxidation State +4 in Group 14 Compounds from C to Element 114
Angew. Chem. Int. Ed. Engl. 37 (1998) 2493-2496
Angew. Chem. 110 (1998) 2669-2672

Heinemann, H H Cornehl, D Schröder, M Dolg and H Schwarz
The CeO2+ cation: Gas-phase reactivity and electronic structure ,
Inorg. Chem. 35 (1996) 2463-2475

C Heinemann, H Schwarz, W Koch and K G Dyall
Relativistic effects in the cationic platinum carbene PtCH2+
J. Chem. Phys. 104 (1996) 4642-4651

I Antes, S Dapprich, G Frenking and P Schwerdtfeger
Stability of group 11 carbonyl complexes Cl-M-CO (M=Cu, Ag, Au)
Inorg Chem. 35 (1996) 2089-2096

N J M Geipel and B A Heß
Scalar-relativistic effects in solids in the framework of a Douglas-Kroll transformed Dirac-Coulomb Hamiltonian
Chem. Phys. Lett. 273 (1997) 62-70

M Pernpointner, M Seth, P Schwerdtfeger
A Point-Charge Model for the Nuclear Quadrupole Moment.Accurate Coupled-Cluster, Dirac-Fock, Douglas-Kroll and Nonrelativistic Hartree-Fock Calculations for the Cu and F Electric Field Gradients in CuF
J. Chem. Phys. 108 (1998) 6722-6738

M Pernpointner and P Schwerdtfeger
Accurate Nuclear Quadrupole Moments of the Gallium Isotopes 69Ga and 71Ga within the PCNQM model
Chem. Phys. Lett. 295 (1998) 347-353

V Kellö and A J Sadlej
The quadrupole moment of the 39-K and 41-K nuclei from microwave data from KF and KCl
Chem. Phys. Lett. 292 (1998) 403-410

P Schwerdtfeger, A E Bruce, M R M Bruce
Theoretical Studies on the Photochemistry of the cis to trans Conversion in Dinuclear Goldhalide Bis(diphenylphosphino)ethylene Complexes
J. Am. Chem. Soc. 120 (1998) 6587-6597

M Seth, F Cooke, P Schwerdtfeger, J L Heully, M Pelissier,
The Chemistry of Superheavy Elements. II. The Stability of High Oxidation States in Group 11 Elements. Relativistic Coupled Cluster Calculations for the Di-, Tetra- and Hexafluoro Metallates of Cu, Ag, Au and Element 111
J. Chem. Phys. 109 (1998) 3935-3943.

Pekka Pyykkö
last change: January 12, 2004