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Ab initio calculations on porphin

✍ Scribed by Jan Almlöf

Publisher: John Wiley and Sons
Year: 1974
Tongue: English
Weight: 419 KB
Volume: 8
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560080607

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✦ Synopsis

Abstract

Ab initio SCF calculations are reported for the porphin molecule. The positions of the central protons have been optimized, and the equilibrium geometry is found to be a linear NH ⃛ HN arrangement. The NH vibrational frequencies have been computed and are compared to experimentally measured quantities. Several low ionized states have also been studied in separate spin‐restricted SCF calculations. The lowest state is found to have B~1__u__~ symmetry with an ionization potential of 8.0 eV.

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