Comparative study of Green's function matrix elements and charge transfers obtained from different partitioning schemes of molecular charge in hydrogen-bonded complexes

Comparative study of Green's function matrix elements and charge transfers obtained from different partitioning schemes of molecular charge in hydrogen-bonded complexes

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...

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Bibliographic Details
Main Authors: Parnaíba-da Silva Antenor J., Silva João Bosco P. da, Gama A. Arnóbio S. da, Ramos Mozart N.
Format: Article
Language:English
Published: Sociedade Brasileira de Química 2006-01-01
Series:Journal of the Brazilian Chemical Society
Subjects:
hydrogen bond
ab initio calculations
charge transfer
Green's function
atomic charge partitioning
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200004

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http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532006000200004

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