The dipole and rotational strengths of the C-H and C-D stretching modes of trans-2,3-dideuteriooxirane are calculated andused to predict vibrational absorption and circular dichroism spectra. The requisite atomic polar and axial tensors are obtainedby using the random phase approximation (RPA), a "polarized" basis set, and the distributed origin gauge. The results arein excellent agreement with experiment.

Random phase approximation calculations of vibrational circular dichroism: trans-2,3 dideuterioxirane / K. J., Jalkanen; P. J., Stephens; Lazzeretti, Paolo; R., Zanasi. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. - ISSN 0022-3654. - STAMPA. - 93:(1989), pp. 6583-6584.

Random phase approximation calculations of vibrational circular dichroism: trans-2,3 dideuterioxirane

LAZZERETTI, Paolo;
1989-01-01

Abstract

The dipole and rotational strengths of the C-H and C-D stretching modes of trans-2,3-dideuteriooxirane are calculated andused to predict vibrational absorption and circular dichroism spectra. The requisite atomic polar and axial tensors are obtainedby using the random phase approximation (RPA), a "polarized" basis set, and the distributed origin gauge. The results arein excellent agreement with experiment.
93
6583
6584
Random phase approximation calculations of vibrational circular dichroism: trans-2,3 dideuterioxirane / K. J., Jalkanen; P. J., Stephens; Lazzeretti, Paolo; R., Zanasi. - In: THE JOURNAL OF PHYSICAL CHEMISTRY. - ISSN 0022-3654. - STAMPA. - 93:(1989), pp. 6583-6584.
K. J., Jalkanen; P. J., Stephens; Lazzeretti, Paolo; R., Zanasi
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11380/454471
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