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Comparative study of Green's function matrix elements and charge transfers obta...
Parnaíba-da Silva,Antenor J.; Silva,João Bosco P. da; Gama,A. Arnóbio S. da; Ramos,Mozart N.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 hy...
Date: 2006
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Origin: Oasisbr