Abstract
Semi-empirical molecular-orbital calculations of INDO type have been performed for the TCNQ and TCNQ- species, in an attempt to calculate polaron coupling constants. The results are semiquantitatively satisfactory in comparison to the available crystallographic data, which, however, may not be strictly comparable, since they are influenced by environmental factors not included in the molecular calculation.
Original language | English |
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Pages (from-to) | 123-127 |
Number of pages | 5 |
Journal | Chemical Physics Letters |
Volume | 39 |
Issue number | 1 |
DOIs | |
Publication status | Published - Apr 1 1976 |
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
- Spectroscopy
- Condensed Matter Physics
- Atomic and Molecular Physics, and Optics
- Surfaces and Interfaces