%0 Journal Article %1 engels1988study %A Engels, B. %A Peyerimhoff, S. D. %D 1988 %J J. Phys. B: At. Mol. Opt. Phys %K Engels myown %N 21 %P 3459-3471 %R 10.1088/0953-4075/21/21/007 %T Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen %U https://doi.org/10.1088/0953-4075/21/21/007 %V 21 %X The isotropic part of the hyperfine coupling constant is investigated by means of multireference configuration interaction calculations employing Gaussian basis sets. A detailed study of the 1s and 2s spin polarisation in the nitrogen atom and the NH molecule shows that the structure of the lower-energy space of the unoccupied orbitals is essential for the results. A contraction of the Gaussian basis is possible without loss of accuracy if enough flexibility is retained to describe the main features of the original space of unoccupied functions. Higher than double excitations are found to be non-negligible for the description of aiso.

@article{engels1988study, abstract = {The isotropic part of the hyperfine coupling constant is investigated by means of multireference configuration interaction calculations employing Gaussian basis sets. A detailed study of the 1s and 2s spin polarisation in the nitrogen atom and the NH molecule shows that the structure of the lower-energy space of the unoccupied orbitals is essential for the results. A contraction of the Gaussian basis is possible without loss of accuracy if enough flexibility is retained to describe the main features of the original space of unoccupied functions. Higher than double excitations are found to be non-negligible for the description of aiso. }, added-at = {2019-03-07T18:18:04.000+0100}, author = {Engels, B. and Peyerimhoff, S. D.}, biburl = {https://www.bibsonomy.org/bibtex/2774c2da8cd563d32fe661e4ac781839e/akengels}, description = {Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen - IOPscience}, doi = {10.1088/0953-4075/21/21/007}, interhash = {6171ce912a141438df99646c60f33c95}, intrahash = {774c2da8cd563d32fe661e4ac781839e}, journal = {J. Phys. B: At. Mol. Opt. Phys}, keywords = {Engels myown}, number = 21, pages = {3459-3471}, timestamp = {2019-03-07T18:19:17.000+0100}, title = {Study of the 1s and 2s shell contributions to the isotropic hyperfine coupling constant in nitrogen}, url = {https://doi.org/10.1088/0953-4075/21/21/007}, volume = 21, year = 1988 }