J
2009
Theoretical study of the helio hydrogen cyanide dication HeCNH2+
HUBAČ, Ivan and Milan UHLÁR
Basic information
Original name
Theoretical study of the helio hydrogen cyanide dication HeCNH2+
Edition
MOLECULAR PHYSICS, GB - Spojené království Velké Británie a, 2009, 1362-3028
Other information
Type of outcome
Článek v odborném periodiku
Field of Study
10301 Atomic, molecular and chemical physics
Confidentiality degree
není předmětem státního či obchodního tajemství
Organization unit
Faculty of Philosophy and Science in Opava
Keywords in English
helio hydrogen cyanide, HeCNH2?, inert gas molecules, interstellar molecules, MP2, CCSD, CCSD(T), CASSCF, CASPT2
Tags
International impact, Reviewed
Links
MSM4781305903, plan (intention).
V originále
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.
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