Publications 1996

29R.W.J.Zijlstra, P.Th.van Duijnen, A.H.de VriesPolarization of the excited states of twisted ethylene in a non-symmetrical environment
Full article in pdf format
Chem. Phys. 204, 439-461996
28C.de Graaf, R.Broer, W.C.NieuwpoortElectron correlation effects on the d-d excitations in NiO
Full article in pdf format
Chem. Phys. 208, 35-431996
27J.G.Snijders, A.J.SadlejPerturbation vs. variation treatment of regular relativistic hamiltonians
Full article in pdf format
Chem. Phys. Lett. 252, 51-611996
26L.VisscherOn the construction of double group molecular symmetry functions
Full article in pdf format
Chem. Phys. Lett. 253, 20-261996
25A.B.van Oosten, R.Broer, W.C.NieuwpoortHeisenberg exchange enhancement by orbital relaxation in cuprate compounds
Full article in pdf format
Chem. Phys. Lett. 257, 207-2121996
24S.J.A.van Gisbergen, J.G.Snijders, E.J.BaerendsApplication of time-dependent density functional response theory to Raman scattering
Full article in pdf format
Chem. Phys. Lett. 259, 599-6041996
23J.J.van Leuken, J.Bulthuis, S.Stolte, J.G.SnijdersSteric asymmetry in rotationally inelastic state-resolved NO-Ar collisions
Full article in pdf format
Chem. Phys. Lett. 260, 595-6031996
22E.J.Baerends, O.V.Gritsenko, R.van LeeuwenThe effective one-electron potential in the Kohn-Sham molecularorbital theory
Chemical Applications of Density Functional Theory, (eds.)B.B.Laird, T.Ziegler and R.Ross, ACS Symposium Series No.269, 201996
21E.van LentheThe ZORA Equation
Full article in pdf format
Dissertation Vrije Universiteit, Amsterdam, promotores prof.dr.E.J.Baerends, prof.dr.J.G.Snijders1996
20E.J.Baerends, O.V.Gritsenko, R.van LeeuwenElectron correlation and the structure of the exchange-correlation potential and the exchange-correlation energy density in density functional theory
in New Methods in Quantum Theory (eds.) C.A.Tsipis, V.S.Popov, D.R.Herschbach and J.S.Avery, NATO ASI Series1996
19R.van Leeuwen, O.V.Gritsenko, E.J.BaerendsAnalysis and modelling of atomic and molecular Kohn-Sham potentials
in Topics in current chemistry 180, p.107-168, (ed.) R.Nalewajski,Springer-Verlag, Berlin1996
18A.H.de Vries, P.Th.van DuijnenSolvatochromism of the p*<n transition of acetone by combined quantum mechanical-classical mechanical calculations
Int. J. Quant. Chem. 57, 1067-10761996
17O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsStructure of the optimized Kohn-Sham exchange potential and its gradient approximations
Int. J. Quant. Chem. 57, 17-331996
16E.van Lenthe, R.van Leeuwen, E.J.Baerends, J.G.SnijdersRelativistic Regular two-component Hamiltonians
Int. J. Quant. Chem. 57, 281-2931996
15W.A.de Jong, W.C.NieuwpoortRelativity and the Chemistry of UF6: A Molecular Dirac-Hartree-Fock-CI Study
Int. J. Quant. Chem. 58, 203-2161996
14P.Th.van Duijnen, A.H.de VriesDirect reaction field force field: a consistent way to connect and combine quantum-chemical and classical descriptions of molecules
Full article in pdf format
Int. J. Quant. Chem. 60, 1111-11321996
13O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsOn the optimal mixing of the exchange energy and the electron-electron interaction part of the exchange-correlation energy
Int. J. Quant. Chem. S 30, 1631996
12O.V.Gritsenko, R.van Leeuwen, E.J.BaerendsMolecular exchange-correlation Kohn-Sham potential and energy density from ab initio first- and second-order density matrices: examples for XH (X=Li,B,F)
Full article in pdf format
J. Chem. Phys. 104, 8535-85451996
11L.Visscher, K.G.DyallRelativistic and correlation effects on molecular properties.I. The dihalogens F2, Cl2, Br2, I2 and At2
Full article in pdf format
J. Chem. Phys. 104, 9040-90461996
10L.Visscher, J.Styszynski, W.C.NieuwpoortRelativistic and correlation effects on molecular properties.II. The hydrogen halides HF, HCl, HBr, HI and HAt
Full article in pdf format
J. Chem. Phys. 105, 1987-19941996
9E.van Lenthe, E.J.Baerends, J.G.SnijdersConstruction of the Foldy-Wouthuysen transformation and solution of the Dirac equation using large components only
Full article in pdf format
J. Chem. Phys. 105, 2373-23771996
8S.J.A.van Gisbergen, V.Osinga, O.Gritsenko, R.van Leeuwen, J.G.Snijders, E.J.BaerendsImproved density functional theory results for frequency dependent polarizabilities, by the use of an exchange correlation potential with correct asymptotic behaviour
Full article in pdf format
J. Chem. Phys. 105, 3142-31511996
7E.van Lenthe, J.G.Snijders, E.J.BaerendsThe zero order regular approximation for relativistic effects: the effect of spin-orbit coupling in closed shell molecules
Full article in pdf format
J. Chem. Phys. 105, 6505-65161996
6L.L.Visscher, T.J.Lee, K.G.DyallFormulation and implementation of a relativistic unrestricted coupled-cluster method including noniterative connected triples
Full article in pdf format
J. Chem. Phys. 105, 8769-87761996
5G.J.Linker, R.Broer, W.C.NieuwpoortHartree-Fock study on the lower excited states of a Cu+ impurity in NaF using large embedded clusters
Full article in pdf format
J. El. Spectr. Rel. Phen. 77, 143-1481996
4A.Rosa, A.W.Ehlers, E.J.Baerends, J.G.Snijders, G.te VeldeBasis Set Effects in Density Functional Calculations on the Metal-Ligand and Metal-Metal Bonds of Cr(CO)5-CO and (CO)5Mn-Mn (CO)5
Full article in pdf format
J. Phys. Chem. 100, 5690-56961996
3P.L.de Boeij, C.M.J.Wijers, E.ZoethoutAnisotropic Optical Reflection by Stepped Surfaces
J. Vac. Sci. Technol. B 14, 3080-30881996
2R.Duchateau, C.T.van Wee, A.Meetsma, P.Th.van Duijnen, J.H.TeubenAncillary ligand effects in Organoyttrium chemistry: Synthesis,Characterization and electronic strcture of Bis(benzamidinato)yttrium compounds.
Full article in pdf format
Organometallics 15, 2279-22901996
1R.van LeeuwenThe Sham-Schlüter equation in time-dependent density functional theory
Full article in pdf format
Phys. Rev. Lett. 76, 3610-36131996