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Gyroscopic tensor ab initio calculation of the molecular crystals: (Mo 6 X 14 ) 2− Y − (TTF + ) 3 ( X =Br, Cl and Y =Br, Cl, I)
Author(s) -
Dhouib A.,
Essalah K.,
Tangour B.,
Abderraba M.
Publication year - 2002
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.1073
Subject(s) - chemistry , tetrathiafulvalene , ab initio , tensor (intrinsic definition) , bromine , ab initio quantum chemistry methods , computational chemistry , molecule , organic chemistry , mathematics , pure mathematics
The aim of this study is the determination of the g tensor of the tetrathiafulvalene (TTF) molecule involved in chlorine and bromine radical–ion salts. This work is based on ab initio calculations using several basis sets which enabled us to compare theoretical and experimental measurement data. The results show clearly the impact of the structural distortions on the g gyroscopic matrix elements and proves the important fact that even a small variation of the crystallographic parameters has major consequences on the physical–chemical properties. © 2002 John Wiley & Sons, Inc. Int J Quantum Chem, 2002