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Comparison of extended Hückel and CNDO/2 TCNQ and TTF bandwidths in TTF—TCNQ (tetrathiafulvalinium—tetracyanoquinodimethane)

✍ Scribed by B.D. Silverman

Publisher
Elsevier Science
Year
1978
Tongue
English
Weight
234 KB
Volume
59
Category
Article
ISSN
0009-2614

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✦ Synopsis

CNDOI2 TCNQ and TlF bandwidths obtained from dimer splittings have been previously calculated and found to be significantly larger than the values obtained from other methods. A comparison of CNDO/Z and extended I-iiickel results

indicates that this primarily s_iLses from the neglect of the off-diagonal overlap integrals.

📜 SIMILAR VOLUMES

Evaluation of the charge transfer in tet
Evaluation of the charge transfer in tetrathiofulvalene-tetracyanoquinodimethane (TTF-TCNQ) and related complexes from X-ray photoelectron spectroscopy
✍ Isao Ikemoto; Tadashi Sugano; Haruo Kuroda 📂 Article 📅 1977 🏛 Elsevier Science 🌐 English ⚖ 354 KB

The amount of charge transfer in TTF-TCNQ and related solid compleses was determined by the anzdysis of the S 2p peak shape in their X-ray photoelectron spectra. The amount of charge transfer is 0.56 i 0.05 in TTF-TCNQ. The molccular ratio of TTF+ in the TTF column is determined to be 0.71 i 0.05 in