2009
Theoretical study of the helio hydrogen cyanide dication HeCNH2+
HUBAČ, Ivan and Milan UHLÁRBasic information
Original name
Theoretical study of the helio hydrogen cyanide dication HeCNH2+
Authors
HUBAČ, Ivan and Milan UHLÁR
Edition
MOLECULAR PHYSICS, GB - Spojené království Velké Británie a, 2009, 1362-3028
Other information
Language
English
Type of outcome
Article in a journal
Field of Study
10301 Atomic, molecular and chemical physics
Confidentiality degree
is not subject to a state or trade secret
Organization unit
Faculty of Philosophy and Science in Opava
UT WoS
000271812400007
EID Scopus
2-s2.0-70449092149
Keywords in English
helio hydrogen cyanide, HeCNH2?, inert gas molecules, interstellar molecules, MP2, CCSD, CCSD(T), CASSCF, CASPT2
Tags
Tags
International impact, Reviewed
Links
MSM4781305903, plan (intention).
Changed: 27/1/2021 15:53, Mgr. Pavlína Jalůvková
Abstract
In the original language
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.