Zobrazeno 1 - 10
of 65
pro vyhledávání: '"Adriana Lisini"'
Autor:
Adriana Lisini, Piero Decleva
Publikováno v:
International Journal of Quantum Chemistry. 52:549-562
The ability of the QDPT CI method, in which the quasi-degenerate perturbation theory is applied within the configuration interaction (CI) approach, in dealing with the calculation of excitation and photoionization spectra is shown through an overview
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5eaf13d5e62c9ce2561350530ac3b624
https://doi.org/10.1002/qua.560520224
https://doi.org/10.1002/qua.560520224
Autor:
Giovanna Fronzoni, Piero Decleva, Alberto Modelli, Adriana Lisini, Florence Guillot, Christine Dézarnaud-Dandine, Michel Tronc
Publikováno v:
Chemical Physics. 205:359-378
The lower-lying empty levels of gaseous GeH4, GeCl4 and Ge(CH3)3Cl have been studied using X-ray absorption spectroscopy (XAS), inner shell electron energy loss spectrocopy (ISEELS), electron transmission spectroscopy (ETS), dissociative electron att
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6c33593e7b62c3d0fff5d116ecdf2db7
https://doi.org/10.1016/0301-0104(95)00431-9
https://doi.org/10.1016/0301-0104(95)00431-9
Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 28:4973-4999
Absolute photoionization cross section profiles and asymmetry parameters of Ne, Ar and Kr have been calculated at the time-dependent local density approximation level. We employed a very accurate B-spline finite basis set and the modified Sternheimer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::70b81c8a505102160c756b5b76f10493
https://doi.org/10.1088/0953-4075/28/23/009
https://doi.org/10.1088/0953-4075/28/23/009
Publikováno v:
Journal of Molecular Structure: THEOCHEM. 357:125-139
Valence partial channel photoionization cross sections for each final symmetry of cubane have been evaluated at the local density level. The muffin-tin potential approximation is avoided by the use of large basis set LCAO calculations and the Stieltj
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ead676c8e8898ad315812caf136189a2
https://doi.org/10.1016/0166-1280(95)04280-j
https://doi.org/10.1016/0166-1280(95)04280-j
Autor:
Piero Decleva, Adriana Lisini
Publikováno v:
International Journal of Quantum Chemistry. 55:281-289
A detailed analysis of the performance of the QDPT CI method, which is based on the application of quasi-degenerate perturbation theory (QDPT) within the configuration interaction (CI) approach, is presented by comparing the QDPT CI results and those
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a43f70140d2b23df9289fbbe6a161594
https://doi.org/10.1002/qua.560550310
https://doi.org/10.1002/qua.560550310
Autor:
Florence Guillot, Adriana Lisini, Michel Tronc, Christine Dézarnaud-Dandine, Piero Decleva, Giovanna Fronzoni
Publikováno v:
Chemical Physics. 191:289-302
The L inner-shell absorption spectra of molybdenum in gas phase Mo(CO)6 and MoF6 have been obtained at room temperature with a direct ion-yield technique at the LURE Super ACO storage ring in Orsay. Transitions from the 2 p 3 2 and 2 p 1 2 initial st
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d9a564defd1ca0882a7cf6db90adf9e
https://doi.org/10.1016/0301-0104(94)00338-b
https://doi.org/10.1016/0301-0104(94)00338-b
Publikováno v:
Chemical Physics. 191:141-154
Theoretical calculations of C1s → π∗ and O1s → π∗ excitation energies and oscillator strengths together with C1s and O1s ionization potentials in various carbonyl containing molecules have been performed. We employed the DF-LCAO method, wit
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8e41672d4e5bc3250ce91d8ce4d5a907
https://doi.org/10.1016/0301-0104(94)00347-d
https://doi.org/10.1016/0301-0104(94)00347-d
Publikováno v:
International Journal of Quantum Chemistry. 53:229-244
Photoionization cross sections are evaluated at the local density level avoiding any potential shape approximation by employing the Stieltjes imaging (ST) technique in conjunction with large (STO ) basis LCAO calculations. The ST technique proves acc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4a3f47c34a9a17ff5cf6c3d919118d5e
https://doi.org/10.1002/qua.560530208
https://doi.org/10.1002/qua.560530208
Publikováno v:
Journal of Physics B: Atomic, Molecular and Optical Physics. 27:4867-4889
A recently proposed algorithm for the determination of the continuum wavefunction employing a B-spline basis set expansion and a least-squares approach is extended to a full multichannel formulation employing a general close coupling expansion of the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3d584772a65900f233496f14387dfff4
https://doi.org/10.1088/0953-4075/27/20/007
https://doi.org/10.1088/0953-4075/27/20/007
Publikováno v:
International Journal of Quantum Chemistry. 52:507-514
Application of a purely algebraic least-squares approach in a spline basis to the determination of continuum orbitals in the single-electron molecular case illustrates the excellent numerical properties of the method. Initial work based on a single-c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ea0d5b9035c2dc0276001658a1e5a2f4
https://doi.org/10.1002/qua.560520221
https://doi.org/10.1002/qua.560520221