Conformational dependence of atomic multipole moments

U. Koch, P. L A Popelier, A. J. Stone

    Research output: Contribution to journalArticlepeer-review


    The influence of conformational changes on the molecular charge distribution is investigated for three model compounds, We show that local torsional effects, such as rotations about bonds directly connected to the atom of interest, have an important influence on the atomic charge distribution. The description of the electrostatic potential of flexible molecules can be significantly improved if the torsional dependence of the multiple moments is described by a short Fourier series. © 1995.
    Original languageEnglish
    Pages (from-to)253-260
    Number of pages7
    JournalChemical Physics Letters
    Issue number4-6
    Publication statusPublished - 2 Jun 1995


    Dive into the research topics of 'Conformational dependence of atomic multipole moments'. Together they form a unique fingerprint.

    Cite this