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Theoretical study of the HeN2+ 2 dication |
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| Authors: | Ĺuboš Horný Pavel Mach Jozef Masarik Ivan Hubač Stephen Wilson |
| Affiliation: | 1. ETH Zürich , Laboratory of Physical Chemistry , Wolfgang Pauli Strasse 10, Zürich , CH-8093 , Switzerland;2. Laboratory of Chemical Physics, Faculty of Mathematics, Physics and Informatics , Comenius University , Bratislava , 84215 , Slovakia;3. Department of Nuclear Physics and Biophysics, Division of Chemical Physics, Faculty of Mathematics, Physics and Informatics , Comenius University , Bratislava , 84248 , Slovakia;4. Department of Nuclear Physics and Biophysics, Division of Chemical Physics, Faculty of Mathematics, Physics and Informatics , Comenius University , Bratislava , 84248 , Slovakia;5. Institute of Physics, Faculty of Philosophy and Science , Silesian University in Opava , Bezrucovo nam. 13, Opava , 746 01 , Czech Republic;6. Theoretical Chemistry Group, Physical and Theoretical Chemistry Laboratory , University of Oxford , South Parks Road, Oxford, OX1 3QZ , United Kingdom |
| Abstract: | The structure and stability of the helio nitrogen molecular dication, HeN2+ 2, is investigated by means of standard quantum chemical methods based on both single-reference and multi-reference formalisms. Sequences of correlation consistent basis sets are employed to establish convergence with respect to the size and the quality of the single-particle basis set. MRCI and CASPT2 calculations are reported for the HeN2+ 2 ground-state ion which is found to be metastable. The barrier for the transition state of the reaction HeN2+ 2→ N+ …NHe+ → N+ + NHe+ is calculated to be 59.5 kcals mol?1. The structure of the transition state NHeN2+ was also determined from calculations using the MRCI and CASPT2 methods. |
| Keywords: | helio nitrogen molecular dication HeN2+ 2 inert gas molecular ions interstellar molecules double ionised molecules FCI CASPT2 MRCI CAS correlation consistent basis sets |