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

Karsten Krogh-Jespersen, Mark A Ratner

Research output: Contribution to journalArticle

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 languageEnglish
Pages (from-to)283-296
Number of pages14
JournalTheoretica Chimica Acta
Volume47
Issue number4
DOIs
Publication statusPublished - Dec 1978

Fingerprint

Hamiltonians
Raman Spectrum Analysis
Photoexcitation
Charge distribution
Photoemission
Photoelectrons
Excited states
Ground state
Anions
Raman spectroscopy
Screening
anions
oscillator strengths
charge distribution
excitation
optical spectrum
photoelectrons
photoelectric emission
screening
ground state

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 journalArticle

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