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Ab‐initio SCF calculations on pyrrole and pyrazole
Author(s) -
Preston Harry J. T.,
Kaufman Joyce J.
Publication year - 2009
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.560070726
Subject(s) - pyrazole , pyrrole , ab initio , computational chemistry , furan , molecular orbital , chemistry , gaussian orbital , ionization energy , atomic orbital , ionization , basis set , gaussian , basis (linear algebra) , ab initio quantum chemistry methods , atomic physics , molecular physics , molecule , physics , quantum mechanics , mathematics , stereochemistry , density functional theory , ion , organic chemistry , geometry , electron
Full ab‐initio SCF calculations have been carried out on pyrrole and pyrazole with very large Gaussian basis sets. A preliminary analysis of the molecular wave functions has been made by looking at the total and orbital energies and some of the properties. A comparison is made between these results and previous SCF calculations performed with much smaller basis sets. The ionization energies obtained by Koopman's theorem are compared with the experimental photoelectron spectroscopic values. Very good agreement is obtained for the two highest orbitals (both of π type). The comparison of pyrrole and pyrazole with some recent SCF results for furan is also included.