ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Tests of the local-space approximation for electronic structure are carried out on a variety of hydrogenbonded systems. Regardless of size they are all found to be well localized in the sense of this approximation. For a local space defined by the valence atomic orbitals on X—H ··· Y, one obtains a bond energy within 6% of the “exact” full-space value. The potential energy surface and the electronic charge distribution are also accurately determined. In contrast with cluster models the local-space approximation satisfactorily accounts for long-range electrostatic and polarization effects.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290519
