Application of a screened INDO model (INDO/S) to spectroscopic properties of TCNQ and its anions

Karsten Krogh-Jespersen; Mark A Ratner

doi:10.1007/BF00549258

Application of a screened INDO model (INDO/S) to spectroscopic properties of TCNQ and its anions

Karsten Krogh-Jespersen, Mark A Ratner

Northwestern University

Research output: Contribution to journal › Article › peer-review

20 Citations (Scopus)

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	https://doi.org/10.1007/BF00549258
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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10.1007/BF00549258

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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.

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