Ab-Initio Calculation of the Gyroscopic Tensor of (Tmtsf)2clo4

K. Essalah; 1; 1; 1; 1

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Ab-Initio Calculation of the Gyroscopic Tensor of (Tmtsf)2clo4

K. Essalah, A. Dhouib, S. Krichene, B. Tangour, M. Abderrabba*

Theoretical Chemistry Unity, Laboratoire de Physico-Chimie Moleculaire Institut Preparatorie des Etudes Scientifiques et Techniques, Boite postale 51. 2070. La Marsa, Tunisia

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ABSTRACT:

Gyroscopic tensor of the charge transfer salt (TMTSF)2ClO4 was calculated by means of ab-inito method using several basis sets which enabled us to compare theoretical and experimental measurement data. Comparison between pseudo-potential and standard basis sets results indicates that g"" value is basis set dependent. Only the use of high quality sets including polarization functions lead to satisfactory results. Calculations have been carried out at ambient and very low temperatures."

KEYWORDS:

Bechgaard salts; Gyroscopic tensor; Ab-initio calculation; Pseudo-potential