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:
TheMoenergy level patterns of molecules deduced directly from the pictures of molecules (VIF method) are shown to implicitly include the overlap integrals between highly nonorthogonal AO's and to be invariant under crucial nonunitary transformations. Further, machine-computed MO levels are found to readily yield chemically interpretable information such as the nonbonding MO levels and the nature of the HOMO and LUMO once the proper invariant quantity found here is subtracted out from the numerical energies. The resulting EHT, Gaussian STO-3G, … type computed MO energy level patterns then show correspondence with the VIF-pictorially deduced level patterns obtained without point group symmetries. © 1992 John Wiley & Sons, Inc.
Additional Material:
3 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440813