Nuclear electric and electromagnetic shieldings have been calculated for ethylene oxide and cyclopropane. These are respectively related to the atomic polar tensors (APT) and atomic axial tensors (AAT) used by IR and VCD spectroscopists. The rototranslational sum rules fulfilled by the nuclear shieldings are used to assess the quality of the theoretical values. Our results for the electromagnetic shieldings are compared with previously reported calculations.
The nuclear electromagnetic shielding approach to IR and VCD intensities: a theoretical study of ethylene oxide and cyclopropane / Lazzeretti, Paolo; R., Zanasi; T., Prosperi; A., Lapiccirella. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - STAMPA. - 150:(1988), pp. 515-521. [10.1016/0009-2614(88)87240-3]
The nuclear electromagnetic shielding approach to IR and VCD intensities: a theoretical study of ethylene oxide and cyclopropane
LAZZERETTI, Paolo;
1988
Abstract
Nuclear electric and electromagnetic shieldings have been calculated for ethylene oxide and cyclopropane. These are respectively related to the atomic polar tensors (APT) and atomic axial tensors (AAT) used by IR and VCD spectroscopists. The rototranslational sum rules fulfilled by the nuclear shieldings are used to assess the quality of the theoretical values. Our results for the electromagnetic shieldings are compared with previously reported calculations.
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