Gyroscopic tensor ab initio calculation of the molecular crystals: (Mo6X14)2?Y?(TTF+)3 (X=Br, Cl andY=Br, Cl, I)

Abstract

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