CNDO/2-FPP Polarizabilities |
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| Authors: | R. M. Metzger C. H. Rhee |
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| Affiliation: | Department of Chemistry , The University of Mississippi University , MS, 38677, U.S.A. |
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| Abstract: | Polarization functions have been added to the CNDO/2 basis set to reproduce a minimal set of experimental polarizability tensors for 13 model molecules containing H, C, N, O, F, P, S, Cl, Se, and Br without affecting occupied molecular orbital energies or atom-in-molecule charges. The resulting CNDO/2-FPP program yields excellent molecular and atom-in-molecule polarizability tensors for almost any molecule containing these elements. |
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| Keywords: | furyl fulgide pyrryl fulgide thienyl fulgide photochromism photochemical reaction ab initio molecular orbital |
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