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Ab initio calculations on porphin
Author(s) -
Almlöf Jan
Publication year - 1974
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560080607
Subject(s) - porphin , ab initio , ionization , chemistry , ab initio quantum chemistry methods , molecule , symmetry (geometry) , computational chemistry , atomic physics , ion , physics , organic chemistry , geometry , mathematics
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.