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Keld L. Bak

Basis set convergence of atomic axial tensors obtained from self-consistent field calculations using London atomic orbitals

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  • Keld L. Bak
  • Poul Jørgensen
  • Trygve Helgaker, Universitetet i Oslo
  • ,
  • Kenneth Ruud, Universitetet i Oslo
  • ,
  • Hans Jörgen Hans, Syddansk universitet

Hartree-Fock calculations of atomic axial tensors (AATs) and atomic polar tensors (APTs) are presented for HF, H2O, NH3, CH 4, cyclopropane, carbodiimide, allene, and oxirane. London atomic orbitals are used for the axial tensors. The basis set convergence of the London AATs is found to be considerably faster than for the distributed origins (DO) approach. Indeed, the convergence of the London axial tensors is comparable to that of the polar tensors, indicating that the differential intensities of vibrational circular dichroism can be calculated as accurately as the total intensities of infrared spectroscopy. Dipole and rotational strengths are reported for NHDT, trans-cyclopropane-1,2-d2, carbodiimide, allene-1,3-d2, and trans-oxirane-2,3-d2.

Original languageEnglish
JournalThe Journal of Chemical Physics
Volume100
Issue9
Pages (from-to)6620-6627
Number of pages8
ISSN0021-9606
Publication statusPublished - 1994

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