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Ab initio calculations on large molecules using molecular fragments: Comparison of charge distribution and molecular electrostatic potential for ethyl chlorophyllide a and related molecules
Author(s) -
Oie Tetsuro,
Maggiora Gerald M.,
Christoffersen Ralph E.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100716
Subject(s) - molecule , computational chemistry , ab initio , chemistry , spartan , charge density , charge (physics) , chemical physics , physics , organic chemistry , quantum mechanics , field programmable gate array , computer science , computer hardware
An analysis of the electronic charge distributions of porphine and chlorin, their magnesium‐substituted analogs, and ethyl chlorophyllide a has been carried out, using point‐charge and symmetrically orthogonalized representations of ab initio molecular fragment scf‐mo wave functions. The results indicate that both representations provide essentially identical descriptions. Molecular electrostatic potential calculations have also been carried out using the point‐charge representation and from the wave function directly. Both approaches are in good agreement in regions beyond the van der Waals radius of the various atoms in the molecule.