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Coordinate‐rotated propagator calculation on an N 2 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.560220857
Subject(s) - propagator , resonance (particle physics) , shape resonance , physics , coordinate system , computation , atomic physics , molecule , quantum mechanics , geometry , mathematics , algorithm
A second‐order, coordinate‐rotated propagator is applied to a calculation of the resonance energy and width of the 1–5‐eV 2 II g shape resonance observed for the nitrogen molecule. Using a [4 s ,9 p ] basis of contracted Gaussians we obtain the resonance energy, E = 2.14 eV, and width, Γ = 0.27 eV. These results (my first for a molecular system) are in excellent agreement with available experimental data. The results obtained support my claim that the coordinate‐rotated propagator can provide a tractable, simple, and efficient means of performing computations on atomic and molecular shape resonances.
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