Isotopic dipole moments in water clusters

Authors

  • Josée R. Mohallem,

    Corresponding author
    1. Laboratório de Átomos e Moléculas Especiais, Departamento de Física, ICEx, Universidade Federal de Minas Gerais, CP 702, 30123-970, Belo Horizonte, MG, Brasil
    • Laboratório de Átomos e Moléculas Especiais, Departamento de Física, ICEx, Universidade Federal de Minas Gerais, CP 702, 30123-970, Belo Horizonte, MG, Brasil
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  • Leonardo G. Diniz

    1. Coordenação da Formação Geral, Centro Federal de Educação Technológica de Minas Gerais, Timóteo, MG, Brasil
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Abstract

Deuteration can break the symmetry of water clusters either by replacing a H atom with a D atom in monomers or by replacing H2O monomers with D2O ones in a cluster, or by both. These procedures generates isotopic dipole moments in cases the regular ones are forbidden by point-group symmetry (tetramer, cyclic hexamer, octamer) or vanish because of dynamic symmetry (trimer, pentamer). We report, for the first time, calculations of these dipole moments in small water clusters. Though having small magnitudes, they result large enough to be observable and can be made progressively large with crescent cluster size, for specific isotopic configurations. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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