Publikationer 1994 2019

Filtrer
Tidsskriftartikel
1997

Spin-orbit corrections to the indirect nuclear spin-spin coupling constants in XH4 (X=C, Si, Ge, and Sn)

Kirpekar, S., Jensen, H. J. A. & Oddershede, J., 1997, I : Theoretical Chemistry Accounts. 95, 1-2, s. 35-47 13 s.

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spin-spin coupling
nuclear spin
Hamiltonians
Orbits
orbits
1996

A new implementation of the second-order polarization propagator approximation (SOPPA): The excitation spectra of benzene and naphthalene

Packer, M. J., Dalskov, E. K., Enevoldsen, T., Jensen, H. J. A. & Oddershede, J., 1996, I : Journal of Chemical Physics. 105, 14, s. 5886-5900 15 s.

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Benzene
naphthalene
benzene
Polarization
linear transformations

Relativistic four-component multiconfigurational self-consistent-field theory for molecules: Formalism

Jensen, H. J. A., Dyall, K. G., Saue, T. & Fægri, K., 1996, I : Journal of Chemical Physics. 104, 11, s. 4083-4097 15 s.

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self consistent fields
formalism
Molecules
Crystal symmetry
molecules

Screening in resonant X-ray emission of molecules

Ågren, H., Luo, Y., Gelmukhanov, F. & Jensen, H. J. A., nov. 1996, I : Journal of Electron Spectroscopy and Related Phenomena. 82, 1-2, s. 125-134 10 s.

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Screening
screening
X rays
Molecules
Chemical shift
1995

Multiconfigurational self-consistent reaction field theory for nonequilibrium solvation

Mikkelsen, K. V., Cesar, A., Ågren, H. & Jensen, H. J. A., 1995, I : The Journal of Chemical Physics. 103, 20, s. 9010-9023 14 s.

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Solvation
solvation
Polarization
polarization
Wave functions

Operator representations in Kramers bases

Aucar, G. A., Jensen, H. J. A. & Oddershede, J., 6. jan. 1995, I : Chemical Physics Letters. 232, 1-2, s. 47-53 7 s.

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operators
Spin polarization
Electrons
Quantum theory
Electronic structure

Relativistic corrections to molecular dynamic dipole polarizabilities

Kirpekar, S., Oddershede, J. & Jensen, H. J. A., 1995, I : The Journal of Chemical Physics. 103, 8, s. 2983-2990 8 s.

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Molecular dynamics
dipoles
molecular dynamics
Excitation energy
approximation

Wave-packet dynamics in the Li2 E(1Σ g +) shelf state: Simultaneous observation of vibrational and rotational recurrences with single rovibronic control of an intermediate state

Papanikolas, J. M., Williams, R. M., Kleiber, P. D., Hart, J. L., Brink, C., Price, S. D. & Leone, S. R., 1. jan. 1995, I : The Journal of Chemical Physics. 103, 17, s. 7269-7276 8 s.

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Wave packets
shelves
wave packets
synchronism
Laser pulses
1994

Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals

Bak, K. L., Jørgensen, P., Helgaker, T., Ruud, K. & Jensen, H. J. A., 1. jan. 1994, I : The Journal of Chemical Physics. 100, 9, s. 6620-6627 8 s.

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Tensors
self consistent fields
tensors
orbitals
Carbodiimides

Frequency-dependent polarizabilities of O2 and van der Waals coefficients of dimers containing O2

Hettema, H., Wormer, P. E. S., Jørgensen, P., Jensen, H. J. A. & Helgaker, T., 1. jan. 1994, I : The Journal of Chemical Physics. 100, 2, s. 1297-1302 6 s.

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Noble Gases
Dimers
Ground state
dimers
Oxygen

Multiconfigurational self-consistent field calculations of nuclear shieldings using London atomic orbitals

Ruud, K., Helgaker, T., Kobayashi, R., Jørgensen, P., Bak, K. L. & Jensen, H. J. A., 1994, I : The Journal of Chemical Physics. 100, 11, s. 8178-8185 8 s.

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radiation shielding
Shielding
Gages
self consistent fields
orbitals