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

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

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dc.contributor.author	Rizzo, Antonio
dc.contributor.author	Cappelli, Chiara
dc.contributor.author	Junquera Hernández, José Miguel
dc.contributor.author	Sánchez de Merás, Alfredo
dc.contributor.author	Sánchez Marín, José
dc.contributor.author	Wilson, David J. D.
dc.contributor.author	Helgaker, Trygve
dc.date.accessioned	2010-05-20T09:24:47Z
dc.date.available	2010-05-20T09:24:47Z
dc.date.issued	2005
dc.identifier.citation	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	en
dc.identifier.uri	http://hdl.handle.net/10550/2437
dc.description.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.	en
dc.language.iso	en	en
dc.subject	Boron compounds; Polarisability ,Quadrupole moments ; HF calculations ; Density functional theory ; Coupled cluster calculations ; Electron correlations ; Magnetic anisotropy ; Magnetic susceptibility ; Birefringence	en
dc.title	A computational study of some electric and magnetic properties of gaseous BF3 and BCl3	en
dc.type	journal article	es_ES
dc.subject.unesco	UNESCO::FÍSICA::Química física	en
dc.identifier.doi	10.1063/1.2034487	en
dc.type.hasVersion	VoR	es_ES
dc.identifier.url	http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000123000011114307000001&idtype=cvips&prog=normal&doi=10.1063/1.2034487	en