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(unpublished), as described in Ref. 1
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85033287431
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1/2 (|JKM〉+ε|J-KM〉)|±〉, where the |JKM〉 are "primitive" symmetric top rotational wave functions and |±) are the inversion wave functions, |+〉 representing the symmetric (lower) state of the doublet and |-〉 representing the antisymmetric (upper) state. Owing to some confusion in the literature the overall parity of the wave function, rather than the intended parity index, was used in Ref. 15. For a complete treatment of this subject see Ref. 7.
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85033304445
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note
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4) using the same four geometries as the original BPD calculation, as found in Ref. 1.
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44
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0003678861
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(Mar. 95) Distributed by Collaborative Computational Project No. 6 of the Science and Engineering Research Council (UK)
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MOLSCAT Computer Code, Version 14
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