Polarizability of acetanilide and RDX in the crystal: Effect of molecular geometry

D. Tsiaousis, R. W. Munn, P. J. Smith, P. L A Popelier

    Research output: Contribution to journalArticlepeer-review


    Density-functional theory with the B3LYP functional at the 6-311++G** level is used to calculate the dipole moment and the static polarizability for acetanilide and 1,3,5-trinitro-1,3,5-triazacyclohexane (RDX) in their in-crystal structures. For acetanilide the dipole moment is 212% larger than for the gas-phase structure and for RDX (where there is a gross geometry change) it is 15% larger. The polarizability for the in-crystal structure is smaller than for the gas-phase structure by 3% for both species, whereas the in-crystal effective optical polarizability is larger than the gas-phase static polarizability for both crystals. Hence, effects in addition to the molecular geometry change in the crystal must be considered in order to interpret the effective polarizability completely. © 2004 Elsevier B.V. All rights reserved.
    Original languageEnglish
    Pages (from-to)317-323
    Number of pages6
    JournalChemical Physics
    Issue number1-3
    Publication statusPublished - 25 Oct 2004


    • Acetanilide
    • Crystal
    • Dipole moment
    • Polarizability
    • RDX


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