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:
Using an STO-3G basis set, energy localized molecular orbitals (LMO) were determined for the ten electron series HF, H2O, NH3, and CH4 as well as for CH3OH and C2H2F2. The method of conjugate gradients is shown to be a viable alternative to other non-eigenvalue methods. The characterization of the LMO in terms of first and second moment measures indicates that the STO-3G basis set LMO may be accurately correlated to larger sp basis set LMO. Also, it is shown that the first and second moment measures display a good linear correlation with the classical concept of electronegativity.
Additional Material:
8 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560130102
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