Refers To: Giovanna Longhi, Matteo Tommasini, Sergio Abbate, Prasad L. Polavarapu, The connection between robustness angles and dissymmetry factors in vibrational circular dichroism spectra Chemical Physics Letters, Volume 639, 16 October 2015, Pages 320-325. The authors regret that there was an error detected in the manuscript which is corrected as below: The sentence: “The presence of a flat PES can render variations in the predicted VCD signs for certain normal modes, depending on the chosen location of flat PES [11–13]” is not complete. It needs to be further clarified as follows: “The appearance of sign changes can be due to: (a) the switching of the relative positions of the two normal modes involved [11,12], but the signs of rotational strengths remain unaltered; (b) the signs of rotational strengths change, but the relative positions of the two normal modes involved are unaltered [13]”. We thank Dr. V.P. Nicu (University of Amsterdam, Van ‘t Hoff Institute for Molecular Sciences), for helpful discussions and sharing the later example privately with some of us (SA and PLP).

Erratum: The connection between robustness angles and dissymmetry factors in vibrational circular dichroism spectra (Chemical Physics Letters (2015) 639 (320-325))

TOMMASINI, MATTEO MARIA SAVERIO;
2016

Abstract

Refers To: Giovanna Longhi, Matteo Tommasini, Sergio Abbate, Prasad L. Polavarapu, The connection between robustness angles and dissymmetry factors in vibrational circular dichroism spectra Chemical Physics Letters, Volume 639, 16 October 2015, Pages 320-325. The authors regret that there was an error detected in the manuscript which is corrected as below: The sentence: “The presence of a flat PES can render variations in the predicted VCD signs for certain normal modes, depending on the chosen location of flat PES [11–13]” is not complete. It needs to be further clarified as follows: “The appearance of sign changes can be due to: (a) the switching of the relative positions of the two normal modes involved [11,12], but the signs of rotational strengths remain unaltered; (b) the signs of rotational strengths change, but the relative positions of the two normal modes involved are unaltered [13]”. We thank Dr. V.P. Nicu (University of Amsterdam, Van ‘t Hoff Institute for Molecular Sciences), for helpful discussions and sharing the later example privately with some of us (SA and PLP).
Physical and Theoretical Chemistry; Physics and Astronomy (all)
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11311/1012401
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