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:
The Separated Electron Pair (SEP) model (Strongly Orthogonal Geminals) and methods for its systematic extension has been applied to the series: NH4+, NH3, NH2-, NH2- and N3-. On going from NH4+ to N3-, the SEP model, in its most general form, recovers 85-75% of the intrapair correlation energy and 60-55% of the interpair correlation energy obtainable with the given basis set. The best wave functions for each species recovered about 45-50% of the total empirical correlation energy which is expected to be very close to the basis set limit. It was apparent that the SEP model yields a set of one-electron functions that are very useful for further improvement of the wave function. This fact apparently remains true even when the SEP model itself gives very poor energies.
Additional Material:
7 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560050603
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