On the magnetic susceptibility of fluorine

Citation
H. Cheng et al., On the magnetic susceptibility of fluorine, J PHYS CH A, 103(15), 1999, pp. 2861-2866
Citations number
48
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY A
ISSN journal
10895639 → ACNP
Volume
103
Issue
15
Year of publication
1999
Pages
2861 - 2866
Database
ISI
SICI code
1089-5639(19990415)103:15<2861:OTMSOF>2.0.ZU;2-L
Abstract
The isotropic magnetic susceptibility, chi(iso), for F-2 has been measured experimentally for the first time and found to be (-9.627 +/- 0.062) x 10(- 6)(cgs). The value was measured on a paramagnetic gas analyzer (PGA) config ured to be compatible with the aggressive F-2. The PGA was Shown to respond linearly with chi(iso) and was calibrated using the response from several pure gases and their literature chi(iso) values. The major source of error in the analysis is the inaccuracy of the literature chi(iso) values. The ex perimental result for F-2 was compared to ab initio calculations using both Hartree-Fock (HF) theory and gradient-corrected density functional theory (DFT) theory with a variety of basis sets. DFT calculations were found to c onverge to a value much closer to the experimental value compared to HF cal culations, underlining the importance of the many-electron correlation effe ct in F-2.