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Uniform quality gaussian basis sets for molecular calculations. II. C 2 hydrocarbons
Author(s) -
Poirier R. A.,
Daudel R.,
Csizmadia I. G.
Publication year - 1980
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.560180308
Subject(s) - gaussian , basis (linear algebra) , ion , chemistry , charge (physics) , quadratic equation , simple (philosophy) , series (stratigraphy) , atom (system on chip) , basis set , computational chemistry , atomic physics , physics , mathematics , quantum mechanics , geometry , computer science , density functional theory , paleontology , philosophy , epistemology , biology , embedded system
This investigation is a continuation of a study on the optimality of MO basis sets of Gaussian functions, when constructed from AO basis sets optimized for the neutral atom or for ions. A formal charge parameter Q is used to adjust AO basis sets to the molecular environment, by virtue of a simple quadratic equation. Calculations are performed on a series of seven C 2 hydrocarbons (C 2 H 2 , C 2 H 4 , C 2 H 6 , C 2 H 3 + (open), C 2 H 3 + (bridged), C 2 H 5 + (bridged), and C 2 H 4 − radical anion). A simple rule is formulated to give approximate values of the charge parameter Q .