An analytical derivative procedure for the calculation of vibrational Raman optical activity spectra

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Abstract

We present an analytical time-dependent Hartree-Fock algorithm for the calculation of the derivatives of the electric dipole-magnetic dipole polarizability with respect to atomic Cartesian coordinates. Combined with analogous procedures to determine the derivatives of the electric dipole-electric dipole and electric dipole-electric quadrupole polarizabilities, it enables a fully analytical evaluation of the three frequency-dependent vibrational Raman optical activity (VROA) invariants within the harmonic approximation. The procedure employs traditional non-London atomic orbitals, and the gauge-origin dependence of the VROA intensities has, therefore, been assessed for the commonly used aug-cc-pVDZ and rDPS:3-21G basis sets.
Original languageEnglish
Pages (from-to)204105
Number of pages6
JournalJournal of chemical physics
Volume127
Issue number20
DOIs
Publication statusPublished - 28 Nov 2007

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    Elaboration of quantum chemistry methods for predicting and interpreting vibrational Raman optical activity: applications to helical structures

    Author: Liégeois, V., 19 Jun 2008

    Supervisor: Thiry, P. (Jury), Verbiest, T. (External person) (Jury), Hug, W. (External person) (Jury), Ruud, K. (External person) (Jury), Su, B. L. (Jury) & Champagne, B. (Supervisor)

    Student thesis: Doc typesDoctor of Sciences

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