Journal article
Molecular Orbital Models of Benzene, Biphenyl and the Oligophenylenes
- Abstract:
-
A two state (2-MO) model for the low-lying long axis-polarised excitations of poly(p-phenylene) oligomers and polymers is developed. First we derive such a model from the underlying Pariser-Parr-Pople (P-P-P) model of pi-conjugated systems. The two states retained per unit cell are the Wannier functions associated with the valence and conduction bands. By a comparison of the predictions of this model to a four state model (which includes the non-bonding states) and a full P-P-P model calculat...
Expand abstract
- Publication status:
- Published
Actions
Authors
Bibliographic Details
- Journal:
- Chemical Physics
- Volume:
- 243
- Issue:
- 1-2
- Pages:
- 35-44
- Publication date:
- 1999-01-06
- DOI:
- ISSN:
-
0301-0104
Item Description
- Language:
- English
- Keywords:
- Pubs id:
-
pubs:36998
- UUID:
-
uuid:c62c1011-2f13-42b6-99ab-ac33c4704215
- Local pid:
- pubs:36998
- Source identifiers:
-
36998
- Deposit date:
- 2012-12-19
Terms of use
- Copyright date:
- 1999
- Notes:
-
LaTeX, 12 pages, 3 eps figures included using epsf. To appear in
Chemical Physics, 1999
Metrics
If you are the owner of this record, you can report an update to it here: Report update to this record