Cálculos de orbitais moleculares ab initio RHF e MP2 usando os conjuntos de base 4-31G**, 6-311G** e cc-pVTZ têm revelado que os valores de G D,A mostram uma boa correlação com transferências de cargas atômicas intermoleculares obtidas a partir de diferentes esquemas de partição para os complexos de hidrogênio CNH…CNH, NCH…CNH, CNH…NCH e NCH…NCH. Isto é especialmente evidente quando a distância da ligação de hidrogênio é progressivamente aumentada até 4,5 Å. Entretanto, valores de G D,A mostram uma melhor correlação linear com valores de deltaQ usando as cargas Mülliken corrigidas, que são obtidas do modelo carga-fluxo de carga-recobrimento (CCFO) para intensidades no infravermelho. Neste caso, ambos G D,A e deltaQ formam duas curvas exponenciais praticamente superpostas. Por outro lado, valores de G D,A mostram uma menor concordância com valores de deltaQ obtidos das cargas atômicas derivadas dos orbitais de ligação naturais. Isso é claramente verificado quando é considerada a taxa de decaimento exponencial de primeira ordem de G D,A versus deltaQ obtida de diferentes esquemas de partição de carga.

RHF and MP2 ab initio molecular orbital calculations using the 4-31G**, 6-311G** and cc-pVTZ basis sets have revealed that the Green's function matrix element (G D,A) values show a good correlation with the amount of intermolecular transferred charges obtained from different charge partitioning schemes for the CNH…CNH, NCH…CNH, CNH…NCH and NCH…NCH hydrogen bonded complexes. This is evident specially when the hydrogen bond distance is progressively increased from the equilibrium position until 4.5 Å. However, G D,A values show a better linear correlation with deltaQ values using corrected Mülliken charges, which are obtained from the charge-charge flux-overlap (CCFO) model for infrared intensities. In this case, both G D,A and deltaQcorr form two practically superposed exponential curves. On the other hand, G D,A values show a smaller agreement with deltaQ values obtained from atomic charges derived from natural bonding orbitals. This is clearly verified when considering the first order exponential decay rate of G D,A versus deltaQ obtained from different charge partitioning schemes.

The concept of molecular conductance is discussed in terms of the propagation of an electronic interaction, between electron donor and acceptor groups, through the bonds of a molecular structure where these groups are embedded. The electronic interaction propagation is described by a Green's function matrix element, in a donor-bridge-acceptor molecular system reduced to a two-level representation.

A broad picture of the graduate programs in chemistry in Brazil is analyzed from the data collected during the period 1996/1997 for evaluation by CAPES. The results are compared with those from previous evaluations, indicating significant quantitative and qualitative progresses.