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A CAS SCF study of reactive interactions between Be(3 P) and H2(1ε + g )

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Summary

TheC 2v symmetry section of the Be(3 P)+ H2(1ε + g ) adiabatic energy surface is investigated by using the CAS SCF method. The small active space CAS SCF calculations in the valence approximation are followed by a perturbation treatment of the dynamic, core, and core-valence contributions in the framework of the CASPT2 method. The possibility of the nonradiative chemical deactivation of the lowest triplet state of Be by the insertion mechanism is studied. The structure of the3 B 2 reaction intermediate BeH2 is established. The calculations show that the symmetric dissociation of this intermediate into Be(1 S) and 2H(2 S) does not involve any barrier beyond the endothermicity of the corresponding reaction. The hydrogen abstraction mechanism via a linear configuration is shown to possess the activation barrier of about 25 mH.

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  1. Vladimir Kellö

    Present address: Department of Physical Chemistry, Faculty of Science, Comenius University, Mlynska Dolina, CS-842 15, Bratislava, Czechoslovakia

Authors and Affiliations

  1. Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00, Lund, Sweden

    Vladimir Kellö & Andrzej J. Sadlej

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  1. Vladimir Kellö
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  2. Andrzej J. Sadlej
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Kellö, V., Sadlej, A.J. A CAS SCF study of reactive interactions between Be(3 P) and H2(1ε + g ). Theoret. Chim. Acta 81, 417–424 (1992). https://doi.org/10.1007/BF01134865

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  • DOI: https://doi.org/10.1007/BF01134865

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