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Analysis of infrared and microwave spectra of cyanamide and cyanamide-d2by rotation—inversion theory

Authors
Journal
Chemical Physics
0301-0104
Publisher
Elsevier
Publication Date
Volume
6
Issue
3
Identifiers
DOI: 10.1016/0301-0104(74)85022-6
Disciplines
  • Physics

Abstract

Abstract Rotation—inversion theory (RINV) is applied for analysis of microwave and infrared spectroscopic data of cyanamide- d o and - d 2. It is found that for the light species the whole set of known data may be reproduced by one set of RINV kinetic parameters, a potential barrier of V(0) ≈450 cm −1 and an equilibrium value of 45.5° for the inversion angle. The known spectral data of the d 2 species cannot be explained by the RINV approach to a satisfactory degree. Inclusion of structure relaxation for either the DND angle or the ND bond length or both was fould not to reduce the inadequacy of the RINV model.

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