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The Inversion Splitting of 15 NH 2 D and 15 ND 2 H as obtained from their FIR Spectra M. Elkeurti, 1 L. H. Coudert, 2 J. Orphal, 2 C. E. Fellows, 3 and.

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Presentation on theme: "The Inversion Splitting of 15 NH 2 D and 15 ND 2 H as obtained from their FIR Spectra M. Elkeurti, 1 L. H. Coudert, 2 J. Orphal, 2 C. E. Fellows, 3 and."— Presentation transcript:

1 The Inversion Splitting of 15 NH 2 D and 15 ND 2 H as obtained from their FIR Spectra M. Elkeurti, 1 L. H. Coudert, 2 J. Orphal, 2 C. E. Fellows, 3 and S. Toumi 4 1 University of Saïda, Algeria 2 Lisa, University of Créteil, France 3 Universidade Federal Fluminense, Brazil 4 University of Annaba, Algeria

2 What do we know about 14 NH 2 D and 14 ND 2 H ? Their microwave spectra were first studied by De Lucia and Helminger 1 and then by Cohen and Pickett. 2 1. F. C. De Lucia and P. Helminger, JMS 54, 200 (1975). 2. E. A. Cohen and H. M. Pickett, JMS 93, 83 (1982). Their FIR spectra were investigated by Fusina et al. 3 Just like 14 NH 3, they display a large amplitude inversion. 0.405 cm  1 for 14 NH 2 D The tunneling splitting is: 0.170 cm  1 for 14 ND 2 H 3. Fusina, Di Lonardo, Johns and Halonen, JMS 127, 240 (1988). No investigations of the microwave or FIR spectra of 15 NH 2 D and 15 ND 2 H have been carried out.

3 The observed FIR spectrum It was recorded with a Bruker IFS 120 Fourier transform spectrometer. A 25 cm long absorption cell was filled with a mixture of 15 NH 3 and 15 ND 3. The maximum path length was 5 m, the resolution was 0.002 cm  1.

4 15 ND 3 J = 6  5 15 NH 3 J = 3  2 NH 2 D and ND 2 H are very asymmetric  0.31 for NH 2 D  is:  0.14 for ND 2 H

5 Spectrum assignment A, B, C, and F 1 were obtained from the structure 2 and wavenumbers were calculated. 1. E. A. Cohen and H. M. Pickett, JMS 93, 83 (1982). 2. V. Danielis, D. Papousek, V. Spirko, and M. Horak, JMS 54, 339 (1975).

6 Observed and predicted wavenumbers For 15 NH 2 D: 458 transitions have been assigned For 15 ND 2 H: 483 transitions have been assigned

7 The theoretical treatment Unlike NH 3, NH 2 D and ND 2 H display a strong rotational- tunneling interaction which is accounted for using Cohen and Picket 1 IAM-like treatment. Two sets of rotational constants: A v, B v, C v, with v = 0 or 1. A coupling term in F(J x J z  J z J x ) between tunneling states. 1. E. A. Cohen and H. M. Pickett, JMS 93, 83 (1982).

8 Analysis results For 15 NH 2 D: 395 FIR and 57 MW transitions. RMS is 0.24 × 10  3 cm  1 and 0.204 MHz. For 15 ND 2 H: 323 FIR and 60 MW transitions. RMS is 0.33 × 10  3 cm  1 and 0.293 MHz. The microwave transitions were measured in Lille University by G. Wlodarczak.

9 NH 2 D molecular constants in cm  1

10 Inversion splitting comparison 0.793 0.048 0.158 0.383

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12 The molecule-fixed axis system 1. E. A. Cohen and H. M. Pickett, JMS 93, 83 (1982). We use an IAM 1 molecule-fixed axis system. x z C3C3   8°


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