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 |
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Keywords
- Resonance Raman spectroscopy
- Screened INDO model
- TCNQ and its anions
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
Cite this
Application of a screened INDO model (INDO/S) to spectroscopic properties of TCNQ and its anions. / Krogh-Jespersen, Karsten; Ratner, Mark A.
In: Theoretica Chimica Acta, Vol. 47, No. 4, 12.1978, p. 283-296.Research output: Contribution to journal › Article
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TY - JOUR
T1 - Application of a screened INDO model (INDO/S) to spectroscopic properties of TCNQ and its anions
AU - Krogh-Jespersen, Karsten
AU - Ratner, Mark A
PY - 1978/12
Y1 - 1978/12
N2 - 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.
AB - 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.
KW - Resonance Raman spectroscopy
KW - Screened INDO model
KW - TCNQ and its anions
UR - http://www.scopus.com/inward/record.url?scp=0542427430&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0542427430&partnerID=8YFLogxK
U2 - 10.1007/BF00549258
DO - 10.1007/BF00549258
M3 - Article
VL - 47
SP - 283
EP - 296
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 4
ER -