Theoretical study of the helio hydrogen cyanide dication HeCNH2+ |
| |
| Authors: | Milan Uhlar Pavel Mach Ivan Hubač |
| |
| Affiliation: | 1. Institute of Physics, Faculty of Philosophy and Science , Silesian University in Opava , Bezrucovo nam. 13, ?746 01 Opava, Czech Republic;2. Department of Chemical Physics, Faculty of Mathematics, Physics and Informatics , Comenius University , 84215 Bratislava, Slovakia;3. Institute of Physics, Faculty of Philosophy and Science , Silesian University in Opava , Bezrucovo nam. 13, ?746 01 Opava, Czech Republic;4. Department of Chemical Physics, Faculty of Mathematics, Physics and Informatics , Comenius University , 84215 Bratislava, Slovakia |
| |
| Abstract: | The structure and stability of the helio hydrogen cyanide molecular ion, HeCNH2+, is investigated by standard quantum chemical methods. Single reference calculations are carried out using second-order perturbation theory (MP2), the coupled cluster expansion in the CCSD approximation, and the hybrid approach using a perturbative estimate of the triple excitation energy component designated CCSD(T). Multireference calculations using a complete active space (CASSCF) and a second-order perturbation theory estimate of correlation effects (CASPT2) are reported. |
| |
| Keywords: | helio hydrogen cyanide HeCNH2+ inert gas molecules interstellar molecules MP2 CCSD CCSD(T) CASSCF CASPT2 |
|
|
