Rotational strengths of the core electron excitations of the chiral molecule propylene oxide are calculated using the random phase approximation (RPA). As expected, the predicted values are small but still in the realm of experimental detectability, having dissymmetry factors g of the order of 10−3. The quality of RPA calculations for core excitations using the 6-31Gpol basis set is assessed via the comparison of calculated excitation energies and oscillator strengths with experimental and theoretical results for reference molecules.
Random-phase approximation calculation of K--edge rotational strengths of chiral molecules: propylene oxide / L., Alagna; S., DI FONZO; T., Prosperi; S., Turchini; Lazzeretti, Paolo; R., Zanasi; C. R., Natoli; P. J., Stephens. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 223:(1994), pp. 402-410. [10.1016/0009-2614(94)00485-4]
Random-phase approximation calculation of K--edge rotational strengths of chiral molecules: propylene oxide
LAZZERETTI, Paolo;
1994
Abstract
Rotational strengths of the core electron excitations of the chiral molecule propylene oxide are calculated using the random phase approximation (RPA). As expected, the predicted values are small but still in the realm of experimental detectability, having dissymmetry factors g of the order of 10−3. The quality of RPA calculations for core excitations using the 6-31Gpol basis set is assessed via the comparison of calculated excitation energies and oscillator strengths with experimental and theoretical results for reference molecules.
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