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Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructural Wavefunctions

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Molecular Engineering

Abstract

Applications of the generalized multistructural wavefunction (GMS) to the calculation of molecular structure photoexcitation and photoelectron spectra of molecules, acidity of aliphatic alcohols and carboxylic acids, and electron scattering processes are presented. This wavefunction combines the advantages of the self-consistent field molecular orbital (SCF-MO) and valence bond (VB) models, preserving the classical chemical structures but optimizing the orbitals in a self-consistent way. It is particularly suitable to treat situations where the description of the molecular state requires localized wavefunctions. It also provides a very efficient and convenient way of treating the electron correlation problem, avoiding large configuration interaction (CI) expansions The final wave functions are much more compact and easier to interpret than those obtained by the conventional methods, using orthogonal orbitals.

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  1. Instituto de Quimica, Departamento de Fisico-Quimica, Universidade Federal do Rio de Janeiro, Cidade Universitaria, CT Bloco A sala 412, Rio de Janeiro, RJ 21949-900, Brazil

    Marco Antonio Chaer Nascimento

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Nascimento, M.A.C. Studies of Chemical Structure, Spectroscopy and Electron Scattering Using Generalized Multistructural Wavefunctions. Molecular Engineering 7, 87–108 (1997). https://doi.org/10.1023/A:1008222229098

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