Orbital charge distributions for the TCNQ and TTF molecules

Conference · Thu Jan 01 04:00:00 EST 1976 · Int. J. Quant. Chem., Symp.; (United States)

OSTI ID:6500774

Herman, F; Rudge, W E; Batra, I P; Bennett, B I

The molecular orbitals for TCNQ and TTF have been determined by the self-consistent statistical-exchange multiple-scattering method using overlapping atomic-sphere models. These have been used to construct contour maps for the electronic charge distributions for all the occupied valence levels of the TCNQ and TTF molecules, as well as for some of the low-lying unoccupied levels of TCNQ and TTF/sup +/. Many interesting features of the electronic structure of the TCNQ and TTF molecules are revealed by these contour maps.

• Research Organization: IBM Research Lab., San Jose, CA
• OSTI ID: 6500774
• Report Number(s): CONF-760147-
• Conference Information: Journal Name: Int. J. Quant. Chem., Symp.; (United States) Journal Volume: 10
• Country of Publication: United States
• Language: English

Related Subjects

640305* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Theory-- (-1987)
74 ATOMIC AND MOLECULAR PHYSICS
ELECTRONIC STRUCTURE
HARD-SPHERE MODEL
HETEROCYCLIC COMPOUNDS
MATHEMATICAL MODELS
MOLECULAR MODELS
MOLECULAR ORBITAL METHOD
MULTIPLE SCATTERING
NITRILES
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
SCATTERING
TTF-TCNQ