ELECTRON CORRELATION ON THE GROUND AND EXCITED STATES OF POLYENES
ABSTRACT: <br /> <br /> <br /> A study of electron correlation effects has been carried on polyenes with various chain lengths (2N) in their ground states as well as excited states on the basis of 1r-electron model. Detailed numerical results were obtained using various approximat...
Saved in:
| Main Author: | |
|---|---|
| Format: | Dissertations |
| Language: | Indonesia |
| Online Access: | https://digilib.itb.ac.id/gdl/view/9178 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| Institution: | Institut Teknologi Bandung |
| Language: | Indonesia |
| Summary: | ABSTRACT: <br />
<br />
<br />
A study of electron correlation effects has been carried on polyenes with various chain lengths (2N) in their ground states as well as excited states on the basis of 1r-electron model. Detailed numerical results were obtained using various approximation schemes. While the Hiickel approximation method offers an adequate results on the electronic structure of trans-polyacetylene in its ground state, with and without geometrical defects, the study of electron correlations in trans-polyenes of finite chain lengths and in the excited states requires at least the adoption of Pariser-Parr-Pople (PPP)approximation scheme. It was shown however, that a calculation of the excited state energies of polyenes with various N using the single electron excitation configuration interaction method within the convenstional PPP formulation was incapable of producing the 2Ag-lBu inversion observed experimentally. |
|---|