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Hyperfine Effects in Non-Rigid Molecules with 5 Equivalent Nuclei Laurent H. Coudert Laboratoire Inter-Universitaire des Systèmes Atmosphériques Créteil, France

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Introduction This kind of coupling is displayed by non-rigid molecules such as H 5 + and PF 5. This kind of hyperfine structure has not yet been investigated. 5 atomes are exchanged by large amplitude motions

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Overview 2. The effective hyperfine Hamiltonian. 1. The tunneling energy levels of H 5 +. 3. The hyperfine energy levels. 4. Symmetry adapted nuclear spin functions. 5. Results.

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The 3 large amplitude motions of H 5 H 2 Rotation Isomerisation H 3 Rotation Kraemer, Spirko, and Bludsky, J. Molec. Spectrosc. 164, 500 (1994). There are 60 equilibrium configurations. Complete scrambling of all 5 hydrogen atoms. The symmetry group is G 240 S 5 {E, E*}

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The tunneling sublevels of H 5 23 cm 1 Kraemer, Spirko, and Bludsky, J. Molec. Spectrosc. 164, 500 (1994).

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The effective hyperfine Hamiltonian For A-type sublevels H = C S (I 1 I 2 I 3 I 4 I 5 )·J For G-, H-, or I-type sublevels H = C S (I 1 I 2 I 3 I 4 I 5 )·J + other terms

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The hyperfine energy levels For J 5 and C S 1 MHz Pauli principle A 2 for H 5 A 1 for D 5

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Symmetry adapted nuclear spin functions 1 1 Soviet Maser Research, Acad. D. V. Skobel'tsyn, 1964 2 Wolf, Williams, and Weatherly, J. Chem. Phys. 47, 5101 (1967). 3 Bhattacharjee, Muenter, and Coudert, J. Chem. Phys. 97, 8850 (1992). i, I They are characterized by their symmetry species i in S 5 and by I the total nuclear spin quantum number. Available for n 2, 3, 2 and 4 3

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Symmetry-adapted nuclear spin functions

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Hyperfine energy levels symmetry For J 5 and C S 1 MHz

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Hyperfine pattern J = 5, A 2 4, A 2

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Hyperfine pattern J = 5, G 1 4, G 1

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Hyperfine pattern J = 5, H 2 4, H 2

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Hyperfine pattern J = 5 4

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Building the functions 1 1 Jahn and Hope, Phys. Rev. 93, 318 (1954) and Ord-Smith, Phys. Rev. 94, 1227 (1954)

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The symmetry group of H 5 G 240 S 5 { E, E* } S5S5

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