Messanae Universitas Studiorum

Density functional theory as reliable support in the determination of the molecular properties

Russo, Nino and Abashkin, Yuri and Calaminici, Patrizia and Mele, Franca and Pedocchi, Luca and Sicilia, Emilia and Toscano, Marirosa (1992) Density functional theory as reliable support in the determination of the molecular properties. Accademia Peloritana dei Pericolanti, Classe di Scienze FF. MM. NN., LXX . pp. 205-237.

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    Abstract

    The reliabilty of the Linear Combination of Gaussian Type Orbital-Local Spin Density (LCGTO-LSD) method is shown in the determination of several molecular properties as equilibrium and transition states, structures, thermochemistry, harmonic vibrational frequencies, ionization potentials, core level binding energies, dipole moments, electronic and magnetic structure of a large variety of simple and complex chemical systems including transition metal and heavy atoms.

    Item Type: Article
    Subjects: M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Fisiche, Matematiche e Naturali > 1992
    M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Medico-Biologiche > 1992
    M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Scienze Giuridiche, Economiche e Politiche > 1992
    M.U.S. - Miscellanea > Atti Accademia Peloritana > Classe di Lettere, Filosofia e belle Arti > 1992
    Divisions: UNSPECIFIED
    Depositing User: Dr A F
    Date Deposited: 02 Oct 2012 10:59
    Last Modified: 02 Oct 2012 10:59
    URI: http://cab.unime.it/mus/id/eprint/838

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