The static hypermagnetizability anisotropies of NT2, CO, CO2, N2O, OCS and CS2 are computed using density functional theory (DFT). Also, the anisotropy of the electric dipole polarizability at a wavelength of 632.8 nm and that of the magnetizability are obtained. We can thus compare the temperature dependence of the Cotton-Mouton constant for all six molecules to the results of previous ab initio studies and to those of the experimental study by Kling and Huttner [Chem. Phys. Lett. 90 (1984) 207]. The agreement is satisfactory.

The Cotton-Mouton effect of gaseous N2, CO, CO2, N2O, OCS and CS2: a Density Functional approach to high-order mixed electric and magnetic properties

CAPPELLI, CHIARA;MENNUCCI, BENEDETTA;TOMASI, IACOPO;
2001

Abstract

The static hypermagnetizability anisotropies of NT2, CO, CO2, N2O, OCS and CS2 are computed using density functional theory (DFT). Also, the anisotropy of the electric dipole polarizability at a wavelength of 632.8 nm and that of the magnetizability are obtained. We can thus compare the temperature dependence of the Cotton-Mouton constant for all six molecules to the results of previous ab initio studies and to those of the experimental study by Kling and Huttner [Chem. Phys. Lett. 90 (1984) 207]. The agreement is satisfactory.
Cappelli, Chiara; Mennucci, Benedetta; Tomasi, Iacopo; R., Cammi; A., Rizzo
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11568/187327
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