TY - JOUR
T1 - Application of Green's Function theory to the calculation of ionization potentials of model oligomeric systems
AU - Deleuze, Michael
AU - Delhalle, Joseph
AU - André, Jean-Marie
PY - 1992
Y1 - 1992
N2 - The vertical ionization potentials of model hydrogen chains have been calculated, in the framework of STO-3G and 4-31G bases, at the second-order level of the many-body Green's function theory. Compared to the second-order many-body perturbation theory, this approach provides a qualitative description of trends observed with orbital relaxation, pair removal, and pair relaxation effects when studying oligomeric systems of increasing size with varying bond length.
AB - The vertical ionization potentials of model hydrogen chains have been calculated, in the framework of STO-3G and 4-31G bases, at the second-order level of the many-body Green's function theory. Compared to the second-order many-body perturbation theory, this approach provides a qualitative description of trends observed with orbital relaxation, pair removal, and pair relaxation effects when studying oligomeric systems of increasing size with varying bond length.
U2 - 10.1002/qua.560410202
DO - 10.1002/qua.560410202
M3 - Article
SN - 0020-7608
VL - 41
SP - 243
EP - 255
JO - International Journal of Quantum Chemistry
JF - International Journal of Quantum Chemistry
IS - 2
ER -