%0 Journal Article %T Comment on “CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions” %+ MOLTECH-Anjou %A Chrysos, Michel %A Kremer, David %Z

Voir aussi : L. N. Vidal and P. A. M. Vazquez, “CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions,” Int. J. Quantum Chem., vol. 112, no. 19, pp. 3205–3215, Oct. 2012. doi:10.1002/qua.24144

%< avec comité de lecture %@ 1097-461X %J International Journal of Quantum Chemistry %V 113 %N 24 %P 2634-2636 %8 2013 %D 2013 %R 10.1002/qua.24514 %K anharmonic effects %K CCSD %K CCSD(T) %K contact transformation theory %K Raman spectroscopy %K spectral absolute intensities %Z Chemical SciencesJournal articles %X

Equations (36) and (37) in L. N. Vidal, P. A. M. Vazquez, Int. J. Quantum Chem. 2012, 112, 3205 are wrong. The agreement between theoretical and experimental Raman cross sections is greatly improved with use of the corrected expressions.

%G English %L hal-03345039 %U https://hal.univ-angers.fr/hal-03345039 %~ CNRS %~ UNIV-ANGERS %~ INC-CNRS %~ MOLTECH-ANJOU