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Second‐order calculation on the doublet Pi CO shape resonance
Author(s) -
Donnelly Robert A.
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.560280834
Subject(s) - resonance (particle physics) , gaussian , basis set , propagator , rotation (mathematics) , basis (linear algebra) , shape resonance , chemistry , pi , order (exchange) , atomic physics , carbon monoxide , molecule , physics , nuclear magnetic resonance , molecular physics , computational chemistry , quantum mechanics , geometry , mathematics , catalysis , biochemistry , finance , economics
This article reports the results of a calculation in the doublet pi shape resonance occurring near 1.70 cV for the carbon monoxide molecule. The method employed is coordinate rotation as applied to the second‐order electron propagator. We have obtained results for the resonance energy within a small Gaussian molecular basis set which are in substantia) agreement with experiment. The width of this state is less‐well represented by the small basis employed in the calculation.