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 N-2, CO, CO2, N2OOCS and CS2: a density functional approach to high-order mixed electric and magnetic properties / Cappelli, C; Mennucci, B; Tomasi, J; Cammi, Roberto; Rizzo, A.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 346:(2001), pp. 251-258. [10.1016/S0009-2614(01)00932-0]
The Cotton-Mouton effect of gaseous N-2, CO, CO2, N2OOCS and CS2: a density functional approach to high-order mixed electric and magnetic properties
CAMMI, Roberto;
2001-01-01
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
