ELECTRON CORRELATION ON THE GROUND AND EXCITED STATES OF POLYENES

• Main Author: Effendi Siregar (NIM 31183001), Rustam
• Format: Dissertations
• Language: Indonesia
• Online Access: https://digilib.itb.ac.id/gdl/view/9178
• Institution: Institut Teknologi Bandung

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.