TY - JOUR
T1 - Occupied and unoccupied electronic levels in organic π-conjugated molecules
T2 - Comparison between experiment and theory
AU - Hill, I. G.
AU - Kahn, A.
AU - Cornil, J.
AU - Dos Santos, D. A.
AU - Bredas, Jean-Luc
PY - 2000/2/4
Y1 - 2000/2/4
N2 - Occupied and unoccupied densities of states of π-conjugated molecules measured via ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy, respectively, are compared with corresponding densities of states calculated using the semi-empirical Hartree-Fock intermediate neglect of differential overlap (INDO) method. Excellent agreement is obtained for both occupied and unoccupied levels for PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride), α-NPD (N,N′-diphenyl-N,N′-bis(l-naphthyl)-l,l′ biphenyl-4,4″ diamine), and Alq3 (tris(8-hydroxy-quinoline)aluminum). The results provide a full description of the electronic structure of these molecules and demonstrate that semi-empirical techniques can be successfully applied to describe the unoccupied levels of these molecules.
AB - Occupied and unoccupied densities of states of π-conjugated molecules measured via ultraviolet photoemission spectroscopy and inverse photoemission spectroscopy, respectively, are compared with corresponding densities of states calculated using the semi-empirical Hartree-Fock intermediate neglect of differential overlap (INDO) method. Excellent agreement is obtained for both occupied and unoccupied levels for PTCDA (3,4,9,10-perylenetetracarboxylic dianhydride), α-NPD (N,N′-diphenyl-N,N′-bis(l-naphthyl)-l,l′ biphenyl-4,4″ diamine), and Alq3 (tris(8-hydroxy-quinoline)aluminum). The results provide a full description of the electronic structure of these molecules and demonstrate that semi-empirical techniques can be successfully applied to describe the unoccupied levels of these molecules.
UR - http://www.scopus.com/inward/record.url?scp=0001699552&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(99)01384-6
DO - 10.1016/S0009-2614(99)01384-6
M3 - Article
AN - SCOPUS:0001699552
SN - 0009-2614
VL - 317
SP - 444
EP - 450
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-5
ER -