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Results: 1-10 |
Results: 10
Spin-orbit effects in electric field gradients of alkali metal atoms
Authors: Pernpointner, M Schwerdtfeger, P
Citation: M. Pernpointner et P. Schwerdtfeger, Spin-orbit effects in electric field gradients of alkali metal atoms, J PHYS B, 34(4), 2001, pp. 659-670
Comparison of ab initio and density functional calculations of electric field gradients: The Fe-57 nuclear quadrupole moment from Mossbauer data
Authors: Schwerdtfeger, P Sohnel, T Pernpointner, M Laerdahl, JK Wagner, FE
Citation: P. Schwerdtfeger et al., Comparison of ab initio and density functional calculations of electric field gradients: The Fe-57 nuclear quadrupole moment from Mossbauer data, J CHEM PHYS, 115(13), 2001, pp. 5913-5924
Nuclear quadrupole moments for Al-27 and Ga-69 derived from four-componentmolecular coupled cluster calculations
Authors: Pernpointner, M Visscher, L
Citation: M. Pernpointner et L. Visscher, Nuclear quadrupole moments for Al-27 and Ga-69 derived from four-componentmolecular coupled cluster calculations, J CHEM PHYS, 114(23), 2001, pp. 10389-10395
Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR
Authors: Pernpointner, M Visscher, L De Jong, WA Broer, R
Citation: M. Pernpointner et al., Parallelization of four-component calculations. I. Integral generation, SCF, and four-index transformation in the Dirac-Fock package MOLFDIR, J COMPUT CH, 21(13), 2000, pp. 1176-1186
Accurate electric field gradients for the coinage metal chlorides using the PCNQM method
Authors: Pernpointner, M Schwerdtfeger, P Hess, BA
Citation: M. Pernpointner et al., Accurate electric field gradients for the coinage metal chlorides using the PCNQM method, INT J QUANT, 76(3), 2000, pp. 371-384
Extension of the PCNQM model for the calculation of electric field gradient tensors in asymmetric molecules. The carbon electric field gradient in CH3CHFCl
Authors: Pernpointner, M Schwerdtfeger, P
Citation: M. Pernpointner et P. Schwerdtfeger, Extension of the PCNQM model for the calculation of electric field gradient tensors in asymmetric molecules. The carbon electric field gradient in CH3CHFCl, CHEM P LETT, 316(1-2), 2000, pp. 141-145
Coulomb-stable triply charged diatomic: HeY3+
Authors: Wesendrup, R Pernpointner, M Schwerdtfeger, P
Citation: R. Wesendrup et al., Coulomb-stable triply charged diatomic: HeY3+, PHYS REV A, 60(5), 1999, pp. R3347-R3349
Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119
Authors: Lim, IS Pernpointner, M Seth, M Laerdahl, JK Schwerdtfeger, P Neogrady, P Urban, M
Citation: Is. Lim et al., Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119, PHYS REV A, 60(4), 1999, pp. 2822-2828
Vibrational-rotational dependence of molecular properties. Electric field gradients for HCl, LiCl, NaCl and KCl
Authors: Seth, M Pernpointner, M Bowmaker, GA Schwerdtfeger, P
Citation: M. Seth et al., Vibrational-rotational dependence of molecular properties. Electric field gradients for HCl, LiCl, NaCl and KCl, MOLEC PHYS, 96(12), 1999, pp. 1767-1780
The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl
Authors: Schwerdtfeger, P Pernpointner, M Laerdahl, JK
Citation: P. Schwerdtfeger et al., The accuracy of current density functionals for the calculation of electric field gradients: A comparison with ab initio methods for HCl and CuCl, J CHEM PHYS, 111(8), 1999, pp. 3357-3364
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