0000000000542545

AUTHOR

Chiara Cappelli

0000-0002-4872-4505

showing 1 related works from this author

A computational study of some electric and magnetic properties of gaseous BF3 and BCl3

2005

We present the results of an extended computational study of the electric and magnetic properties connected to Cotton-Mouton birefringences, on the trifluoro- and trichloroborides in the gas phase. The electric dipole polarizabilities, magnetizabilities, quadrupole moments, and higher-order hypersusceptibilities—expressed as quadratic and cubic frequency-dependent response functions—are computed within Hartree-Fock, density-functional, and coupled-cluster response theories employing singly and doubly augmented correlation-consistent basis sets and London orbitals in the magnetic property calculations. The results, which illustrate the capability of time-dependent density-functional theory f…

BirefringenceBirefringenceCondensed matter physicsChemistryElectron correlationsGeneral Physics and AstronomyMagnetic susceptibilityBoron compounds; Polarisability Quadrupole moments ; HF calculations ; Density functional theory ; Coupled cluster calculations ; Electron correlations ; Magnetic anisotropy ; Magnetic susceptibility ; BirefringenceUNESCO::FÍSICA::Química físicaMagnetic susceptibilityMagnetic anisotropyDipoleAtomic orbitalBoron compoundsCoupled cluster calculationsQuadrupolePolarisability Quadrupole momentsDensity functional theoryDensity functional theoryPhysical and Theoretical ChemistryAtomic physicsAnisotropy:FÍSICA::Química física [UNESCO]HF calculationsMagnetic anisotropy
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