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Electronic structure of TCNQ, studied with HAM/3

✍ Scribed by L. Åsbrink; C. Fridh; E. Lindholm

Publisher
John Wiley and Sons
Year
1978
Tongue
English
Weight
925 KB
Volume
13
Category
Article
ISSN
0020-7608

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✦ Synopsis

Abstract

The electronic structure of tetracyanoquinodimethane (TCNQ) is calculated using the new semiempirical method HAM/3. The calculated photoelectron spectrum is in reasonable agreement with the measured spectrum. The excitation energies are obtained directly in HAM as the differences of the energies of the unoccupied and the occupied orbitals. The calculated UV spectrum is in good agreement with the measurements. The weak band at 5.3 eV, which earlier had been assumed to correspond to a forbidden transition, is allowed according to HAM. The electron affinity is also in reasonable agreement with the measured value. An explanation has been given for the experimental observation of several resonance states (negative electron affinities). p‐Quinodimethane has also been studied.

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Interpretation of electron spectra. III.
Interpretation of electron spectra. III. Spectra of formamide, studied with HAM/3
✍ E. Lindholm; G. Bieri; L. Åsbrink; C. Fridh 📂 Article 📅 1978 🏛 John Wiley and Sons 🌐 English ⚖ 211 KB

## Abstract The molecular spectra of formamide (HCONH~2~) are interpreted by the use of the new semiempirical method HAM/3. Very good agreement with experiments can be obtained for the calculation of all valence ionization energies as well as for the (negative) electron affinity. In addition, the c