✦ LIBER ✦

Ab initio calculation of the electronic structure of TCNQ and its ions

✍ Scribed by Helge Johansen

Publisher: John Wiley and Sons
Year: 1975
Tongue: English
Weight: 653 KB
Volume: 9
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560090308

No coin nor oath required. For personal study only.

✦ Synopsis

Abstract

Ab initio SCF‐LCAO‐MO calculations have been performed for TCNQ and its positive and negative ions in various electronic states. A basis set consisting of 412 primitive Gaussian type orbitals contracted to 180 was used in the investigation. The electron density distribution in TCNQ and the negative ions, and the redistribution upon ionization has been illustrated by plotting difference density contour maps. The quinone structure of the neutral TCNQ system undergoes a transformation to a benzenoid structure when electrons are added. Electronic transitions, ionization potentials and electron affinities have also been calculated.

📜 SIMILAR VOLUMES

Ab initio calculation of electronic stat

Ab initio calculation of electronic states of the ions H4+ and H5+

✍ I. G. Kaplan; O. B. Rodimova 📂 Article 📅 1971 🏛 John Wiley and Sons 🌐 English ⚖ 649 KB

Ab initio calculation of the electronic

Ab initio calculation of the electronic structure of the Ni(CN)42− ion

✍ J. Demuynck; A. Veillard; G. Vinot 📂 Article 📅 1971 🏛 Elsevier Science 🌐 English ⚖ 490 KB

AB initio calculation of the surface ele

AB initio calculation of the surface electronic structure of Mg(0001)

✍ E.V. Chulkov; V.M. Silkin 📂 Article 📅 1986 🏛 Elsevier Science 🌐 English ⚖ 209 KB 👁 2 views

Ab initio SCF Calculation of the Fluoron

Ab initio SCF Calculation of the Fluoronium Ion: Geometry, electronic structure and vibrational constants

✍ Urs P. Wild; Tae-Kyu Ha; Guido A. Raggio; Hans U. Keller; Peter O. Brunner 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 German ⚖ 981 KB

## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2° are predicted. The calculated vi

Electronic structure of Co (Si, Ge) comp

Electronic structure of Co (Si, Ge) compounds: Ab-initio calculation

✍ G.I. Ameereh; B.A. Hamad; J.M. Khalifeh 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 908 KB

Ab initio calculations of the electronic

Ab initio calculations of the electronic structure of helical polymers

✍ J. M. André; D. P. Vercauteren; V. P. Bodart; J. G. Fripiat 📂 Article 📅 1984 🏛 John Wiley and Sons 🌐 English ⚖ 950 KB

An ab initio self-consistent-field (scF) algorithm taking into account all the features of the one-dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long-range correction to the Coulomb potential and is designed to calculate the band structure o