Location of Repository

Analytical calculations of frequency-dependent hypermagnetizabilities\ud and Cotton–Mouton constants using London atomic orbitals

By THORVALDSEN A. J, RUUD K, RIZZO A and CORIANI S.

Abstract

We present the first gauge-origin-independent, frequency-dependent calculations of the hypermagnetizability anisotropy, which determines the temperature-independent contribution to magnetic-field-induced linear birefringence, the so-called Cotton-Mouton effect. A density-matrix-based scheme for analytical calculations of frequency-dependent molecular properties for self-consistent field models has recently been developed, which is also valid with frequency- and field-dependent basis sets. Applying this scheme to Hartree-Fock wave functions and using London atomic orbitals in order to obtain gauge-origin-independent results, we have calculated the hypermagnetizability anisotropy. Our results show that the use of London orbitals leads to somewhat better basis-set convergence for the hypermagnetizability compared to conventional basis sets and that London orbitals are mandatory in order to obtain reliable magnetizability anisotropies

Topics: AB-INITIO CALCULATION, RANDOM-PHASE-APPROXIMATION, CUBIC RESPONSE FUNCTIONS, MAGNETIC-PROPERTIES, TEMPERATURE-DEPENDENCE, PERTURBATION-THEORY, HARTREE-FOCK, DENSITY, BIREFRINGENCE, NEON
Year: 2008
DOI identifier: 10.1063/1.2993325
OAI identifier: oai:arts.units.it:11368/1852454
Download PDF:
Sorry, we are unable to provide the full text but you may find it at the following location(s):
  • http://hdl.handle.net/11368/18... (external link)
  • Suggested articles


    To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.