Abstract
An INDO model Hamiltonian, incorporating screening within the π-system and parametrized particularly to describe dynamical properties (photoemission and optical spectra), is applied to TCNQ and its mono- and dianion. The description of the photoelectron spectrum, the optical excitation spectra with their oscillator strengths, and the charge distributions, ground state as well as excited state, turn out reasonably well, although some difficulties are encountered with the highly charged species. A correlation between bond order changes and the frequency changes of vibrational normal modes as observed by resonance Raman spectroscopy is attempted.
| Original language | English |
|---|---|
| Pages (from-to) | 283-296 |
| Number of pages | 14 |
| Journal | Theoretica Chimica Acta |
| Volume | 47 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - Dec 1978 |
Keywords
- Resonance Raman spectroscopy
- Screened INDO model
- TCNQ and its anions
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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Krogh-Jespersen, K., & Ratner, M. A. (1978). Application of a screened INDO model (INDO/S) to spectroscopic properties of TCNQ and its anions. Theoretica Chimica Acta, 47(4), 283-296. https://doi.org/10.1007/BF00549258