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Properties of pyridine and pyrazine from ab initio molecular orbital wave functions
Author(s) -
Ha TaeKyu,
O'Konski Chester T.
Publication year - 1973
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.560070314
Subject(s) - molecular orbital , pyrazine , ab initio , quadrupole , chemistry , molecular physics , charge density , atomic orbital , wave function , computational chemistry , gaussian , tensor (intrinsic definition) , atomic physics , physics , molecule , quantum mechanics , electron , stereochemistry , geometry , mathematics , organic chemistry
Various molecular properties have been calculated for pyridine and pyrazine from Gaussian lobe ab initio SCF molecular wave functions. Values are compared with available experimental data. In general, agreement is satisfactory with the exception of the rather sensitive asymmetry parameter of the quadrupole coupling tensor. The distributions of total electronic charge, and of selected molecular orbitals have been displayed as plots of the charge density contours in two dimensions.