| 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
| |
| 7-93 | S 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
| |
| 9-93 | K 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
|
| 16-93 | C 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
| |
| 2-94 | T 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
|
| 3-94 | F 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
| |
| 6-94 | P 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
|
| W1-94 | H 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
| |
| 4-95 | C 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
|
| 10-95 | L 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
| |
| 14-95 | see 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
|
| 18-95 | E 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
|
| 20-95 | D Sundholm and E Ottschofski
Relativistic Multiconfiguration Hartree-Fock by Means of Direct Perturbation Theory Int. J. Quantum Chem. 65 (1997) 151-158
|
| 21-95 | H 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
|
| 21-95 | L 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
|
| 22-95 | A Titov and N S Mosyagin
Generalized Relativistic Effective Core Potential: Theoretical grounds Int J Quantum Chem 71 (1999) 359-401
|
| 23-95 | M 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
| |
| 25-95 | N 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
| |
| 26-95 | V 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
| |
| 27-95 | W 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
| |
| 1-96 | H 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
|
| 7-96 | A 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
|
| 9-96 | W 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
|
| 10-96 | J Bieron, I P Grant and C F Fischer
Nuclear quadrupole moment of scandium Phys. Rev. A 56 (1997) 1-6
|
| 12-96 | I 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
| |
| 16-96 | L 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
|
| 18-96 | M 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
| |
| W2-96 | C R Hofmann, G Soff, J Reinhardt and W Greiner
Angular Correlations in Internal Pair Conversion of Aligned Nuclei (Preprint)
|
| W3-96 | A 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
|
| 6-97 | E 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
|
| 7-97 | F 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
| |
| 8-97 | L 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
| |
| 16-97 | A 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
|
| 17-97 | O 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-97 | M 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. |