Uniform quality gaussian basis sets for molecular calculations. II. C 2  hydrocarbons | Zendy

Poirier R. A. | Zendy; Daudel R. | Zendy; Csizmadia I. G. | Zendy

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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 .

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