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A computational study of some electric and magnetic properties of gaseous BF3 and BCl3
- Source :
- RIZZO, A. ; CAPPELLI, C. ; JUNQUERA HERNÁNDEZ, J.M. ; SANCHEZ DE MERAS, A. ; SÁNCHEZ MARÍN, J. ; WILSON, D. ; HELGAKER, T. A computational study of some electric and magnetic properties of gaseous BF3 and BCl3. En: Journal of Chemical Physics, 2005, vol. 123, RODERIC. Repositorio Institucional de la Universitat de Valéncia, instname
- Publication Year :
- 2005
-
Abstract
- 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 for electron-rich systems, are compared with available experimental data. Revised values of both experimentally derived quadrupole moment of BF3, 2.72±0.15 a.u., and magnetizability anisotropy of BCl3, −0.45±0.09 a.u., both obtained in birefringence experiments that neglect the effects of higher-order hypersusceptibilities, are presented. In the theoretical limit the traceless quadrupole moments of BF3 and BCl3 are determined to be 3.00±0.01 and 0.71±0.01 a.u., respectively. Jose.M.Junquera@uv.es Alfredo.Sanchez@uv.es Jose.Sanchez@uv.es
- Subjects :
- Birefringence
Condensed matter physics
Chemistry
Electron correlations
General Physics and Astronomy
Magnetic susceptibility
Boron compounds
Polarisability ,Quadrupole moments
HF calculations
Density functional theory
Coupled cluster calculations
Magnetic anisotropy
UNESCO::FÍSICA::Química física
Dipole
Atomic orbital
Quadrupole
Physical and Theoretical Chemistry
Atomic physics
Anisotropy
FÍSICA::Química física [UNESCO]
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- RIZZO, A. ; CAPPELLI, C. ; JUNQUERA HERNÁNDEZ, J.M. ; SANCHEZ DE MERAS, A. ; SÁNCHEZ MARÍN, J. ; WILSON, D. ; HELGAKER, T. A computational study of some electric and magnetic properties of gaseous BF3 and BCl3. En: Journal of Chemical Physics, 2005, vol. 123, RODERIC. Repositorio Institucional de la Universitat de Valéncia, instname
- Accession number :
- edsair.doi.dedup.....0f699a5fcba321e77bdf844730d84e42